============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TYR 2 0.840 -7.111 20.793 15.616 -99.200 -91.000 TYR 4 0.840 -8.675 17.217 21.624 -99.200 -91.000 TYR 18 0.840 8.449 8.830 27.651 -99.200 -91.000 HIS 21 0.900 21.480 6.634 30.522 -99.200 -91.000 PHE 30 1.000 7.650 15.759 38.941 -99.200 -91.000 PHE 31 1.000 0.757 12.267 38.965 -99.200 -91.000 PHE 32 1.000 3.733 19.268 35.057 -99.200 -91.000 PHE 52 1.000 -6.944 31.129 25.596 -99.200 -91.000 PHE 66 1.000 1.698 35.113 20.594 -99.200 -91.000 HIS 74 0.900 15.162 23.961 28.543 -99.200 -91.000 HIS 75 0.900 12.371 20.814 22.254 -99.200 -91.000 HIS 86 0.900 -18.023 11.501 35.457 -99.200 -91.000 TYR 98 0.840 -10.299 1.003 22.229 -99.200 -91.000 TRP 126 1.040 7.410 23.102 39.664 -99.200 -91.000 TRP6 126 1.020 8.070 21.183 38.448 -99.200 -91.000 PHE 132 1.000 5.107 32.680 31.271 -99.200 -91.000 PHE 135 1.000 5.294 28.863 27.816 -99.200 -91.000 PHE 146 1.000 -5.897 4.358 20.183 -99.200 -91.000 TYR 149 0.840 -2.049 -2.017 17.319 -99.200 -91.000 PHE 157 1.000 -0.396 5.307 21.044 -99.200 -91.000 HIS 177 0.900 5.694 5.942 37.813 -99.200 -91.000 HIS 180 0.900 -1.282 -0.413 33.204 -99.200 -91.000 HIS 185 0.900 -0.554 7.300 42.600 -99.200 -91.000 HIS 215 0.900 8.132 17.561 11.513 -99.200 -91.000 PHE 229 1.000 1.899 23.861 17.225 -99.200 -91.000 TYR 238 0.840 6.480 37.509 32.367 -99.200 -91.000 PHE 240 1.000 12.635 34.970 35.267 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nkqA1 SER 2 HA 0.12 -0.04 0.30 -0.75 4.49 4.11 1nkqA1 SER 2 HB2 0.03 0.05 0.12 -0.04 3.95 4.11 1nkqA1 SER 2 HB3 0.02 0.00 0.11 -0.04 3.93 4.02 1nkqA1 TYR 3 H 0.27 0.20 0.18 -0.55 8.29 8.39 1nkqA1 TYR 3 HA 0.25 0.19 0.88 -0.75 4.56 5.13 1nkqA1 TYR 3 HB2 0.04 0.02 -0.17 -0.04 3.06 2.90 1nkqA1 TYR 3 HB3 -0.00 0.09 -0.14 -0.04 2.98 2.89 1nkqA1 TYR 3 HD2 0.07 0.03 -0.13 -0.04 7.15 7.08 1nkqA1 TYR 3 HE2 0.08 0.12 -0.05 -0.04 6.85 6.95 1nkqA1 ASN 4 H 0.16 0.01 0.07 -0.55 8.53 8.23 1nkqA1 ASN 4 HA 0.06 0.19 0.36 -0.75 4.76 4.62 1nkqA1 ASN 4 HB2 0.09 -0.04 0.06 -0.04 2.88 2.94 1nkqA1 ASN 4 HB3 0.06 0.03 0.02 -0.04 2.79 2.86 1nkqA1 ASN 4 HD21 0.07 0.02 0.11 -0.04 7.03 7.19 1nkqA1 ASN 4 HD22 0.09 -0.07 0.13 -0.04 7.74 7.85 1nkqA1 TYR 5 H 0.34 0.07 -0.41 -0.55 8.29 7.74 1nkqA1 TYR 5 HA 0.01 0.06 0.31 -0.75 4.56 4.20 1nkqA1 TYR 5 HB2 -0.00 0.05 -0.05 -0.04 3.06 3.02 1nkqA1 TYR 5 HB3 -0.01 -0.05 -0.03 -0.04 2.98 2.86 1nkqA1 TYR 5 HD2 -0.01 -0.04 -0.22 -0.04 7.15 6.84 1nkqA1 TYR 5 HE2 -0.05 0.03 -0.08 -0.04 6.85 6.71 1nkqA1 LEU 6 H -0.63 0.35 -0.32 -0.55 8.37 7.22 1nkqA1 LEU 6 HA -0.38 0.03 0.32 -0.75 4.35 3.57 1nkqA1 LEU 6 HB2 -0.23 0.31 0.20 -0.04 1.64 1.87 1nkqA1 LEU 6 HB3 -0.12 -0.00 -0.04 -0.04 1.64 1.44 1nkqA1 LEU 6 HG -0.10 -0.03 -0.02 -0.04 1.64 1.44 1nkqA1 LEU 6 HD13 -0.77 -0.03 -0.07 -0.04 0.93 0.01 1nkqA1 LEU 6 HD23 0.00 0.06 -0.01 -0.04 0.89 0.90 1nkqA1 LYS 7 H -0.05 0.33 -0.32 -0.55 8.42 7.82 1nkqA1 LYS 7 HA 0.00 0.04 0.41 -0.75 4.32 4.02 1nkqA1 LYS 7 HB2 0.00 -0.05 0.05 -0.04 1.87 1.83 1nkqA1 LYS 7 HB3 0.01 0.10 0.01 -0.04 1.79 1.87 1nkqA1 LYS 7 HG2 0.01 -0.04 -0.03 -0.04 1.46 1.37 1nkqA1 LYS 7 HG3 0.01 -0.01 -0.01 -0.04 1.46 1.41 1nkqA1 LYS 7 HD2 0.02 0.02 0.05 -0.04 1.69 1.74 1nkqA1 LYS 7 HD3 0.01 0.00 -0.06 -0.04 1.68 1.60 1nkqA1 LYS 7 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 1nkqA1 LYS 7 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.90 1nkqA1 ALA 8 H 0.00 0.44 -0.35 -0.55 8.40 7.94 1nkqA1 ALA 8 HA 0.02 0.12 0.71 -0.75 4.34 4.43 1nkqA1 ALA 8 HB3 0.03 -0.01 0.05 -0.04 1.41 1.44 1nkqA1 ALA 9 H -0.00 0.29 -0.27 -0.55 8.40 7.87 1nkqA1 ALA 9 HA 0.02 0.18 0.49 -0.75 4.34 4.28 1nkqA1 ALA 9 HB3 0.01 0.00 0.08 -0.04 1.41 1.46 1nkqA1 ARG 10 H 0.00 0.19 0.10 -0.55 8.46 8.20 1nkqA1 ARG 10 HA 0.01 0.10 0.50 -0.75 4.34 4.19 1nkqA1 ARG 10 HB2 -0.00 -0.02 0.05 -0.04 1.90 1.88 1nkqA1 ARG 10 HB3 0.00 -0.05 0.02 -0.04 1.80 1.73 1nkqA1 ARG 10 HG2 0.01 0.04 -0.09 -0.04 1.67 1.59 1nkqA1 ARG 10 HG3 0.00 0.13 0.01 -0.04 1.67 1.77 1nkqA1 ARG 10 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.16 1nkqA1 ARG 10 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.13 1nkqA1 LYS 11 H 0.00 0.15 0.02 -0.55 8.42 8.04 1nkqA1 LYS 11 HA 0.00 0.14 0.54 -0.75 4.32 4.24 1nkqA1 LYS 11 HB2 -0.01 -0.01 0.05 -0.04 1.87 1.86 1nkqA1 LYS 11 HB3 -0.01 0.08 -0.19 -0.04 1.79 1.63 1nkqA1 LYS 11 HG2 -0.02 -0.06 -0.10 -0.04 1.46 1.25 1nkqA1 LYS 11 HG3 -0.02 -0.03 -0.27 -0.04 1.46 1.11 1nkqA1 LYS 11 HD2 -0.03 -0.00 -0.18 -0.04 1.69 1.44 1nkqA1 LYS 11 HD3 -0.02 -0.01 -0.10 -0.04 1.68 1.50 1nkqA1 LYS 11 HE2 -0.04 -0.09 -0.10 -0.04 2.99 2.71 1nkqA1 LYS 11 HE3 -0.05 0.09 -0.15 -0.04 2.99 2.84 1nkqA1 ILE 12 H 0.00 0.26 0.17 -0.55 8.25 8.14 1nkqA1 ILE 12 HA 0.00 0.31 0.98 -0.75 4.18 4.72 1nkqA1 ILE 12 HB 0.03 0.05 0.16 -0.04 1.89 2.09 1nkqA1 ILE 12 HG12 0.02 0.03 -0.12 -0.04 1.49 1.38 1nkqA1 ILE 12 HG13 0.01 -0.12 -0.41 -0.04 1.21 0.65 1nkqA1 ILE 12 HG23 0.03 0.00 -0.21 -0.04 0.93 0.70 1nkqA1 ILE 12 HD13 0.02 0.01 -0.32 -0.04 0.88 0.55 1nkqA1 ILE 13 H -0.03 0.55 0.34 -0.55 8.25 8.56 1nkqA1 ILE 13 HA -0.05 0.20 1.05 -0.75 4.18 4.62 1nkqA1 ILE 13 HB -0.05 0.01 -0.13 -0.04 1.89 1.67 1nkqA1 ILE 13 HG12 -0.05 -0.05 -0.18 -0.04 1.49 1.17 1nkqA1 ILE 13 HG13 -0.04 0.07 0.07 -0.04 1.21 1.27 1nkqA1 ILE 13 HG23 -0.07 0.00 -0.06 -0.04 0.93 0.76 1nkqA1 ILE 13 HD13 -0.09 0.01 -0.12 -0.04 0.88 0.64 1nkqA1 CYS 14 H -0.30 0.53 0.35 -0.55 8.50 8.54 1nkqA1 CYS 14 HA -0.19 0.24 1.04 -0.75 4.58 4.91 1nkqA1 CYS 14 HB2 -1.87 -0.04 -0.09 -0.04 2.97 0.92 1nkqA1 CYS 14 HB3 -0.35 -0.01 -0.03 -0.04 2.97 2.55 1nkqA1 ILE 15 H -0.21 0.36 0.18 -0.55 8.25 8.03 1nkqA1 ILE 15 HA -0.73 0.29 0.96 -0.75 4.18 3.95 1nkqA1 ILE 15 HB -0.13 -0.04 -0.02 -0.04 1.89 1.67 1nkqA1 ILE 15 HG12 -0.55 0.17 -0.05 -0.04 1.49 1.02 1nkqA1 ILE 15 HG13 -1.25 0.05 0.03 -0.04 1.21 0.01 1nkqA1 ILE 15 HG23 -0.12 0.00 -0.19 -0.04 0.93 0.58 1nkqA1 ILE 15 HD13 -0.29 -0.01 -0.05 -0.04 0.88 0.49 1nkqA1 GLY 16 H -1.01 0.42 0.19 -0.55 8.43 7.49 1nkqA1 GLY 16 HA2 -0.05 0.11 0.72 -0.51 4.01 4.28 1nkqA1 GLY 16 HA3 -0.73 -0.00 0.26 -0.51 4.01 3.03 1nkqA1 ARG 17 H 0.08 0.08 0.10 -0.55 8.46 8.17 1nkqA1 ARG 17 HA 0.07 -0.03 0.36 -0.75 4.34 4.00 1nkqA1 ARG 17 HB2 0.09 0.09 0.01 -0.04 1.90 2.06 1nkqA1 ARG 17 HB3 0.10 0.02 0.12 -0.04 1.80 1.99 1nkqA1 ARG 17 HG2 0.18 -0.01 0.07 -0.04 1.67 1.86 1nkqA1 ARG 17 HG3 0.36 -0.07 0.06 -0.04 1.67 1.97 1nkqA1 ARG 17 HD2 0.45 0.06 -0.02 -0.04 3.22 3.67 1nkqA1 ARG 17 HD3 0.19 -0.00 0.01 -0.04 3.22 3.38 1nkqA1 ASN 18 H 0.10 -0.01 -0.12 -0.55 8.53 7.95 1nkqA1 ASN 18 HA 0.02 0.20 0.86 -0.75 4.76 5.09 1nkqA1 ASN 18 HB2 -0.08 0.09 -0.28 -0.04 2.88 2.57 1nkqA1 ASN 18 HB3 0.09 -0.01 0.00 -0.04 2.79 2.84 1nkqA1 ASN 18 HD21 -0.03 0.15 0.16 -0.04 7.03 7.27 1nkqA1 ASN 18 HD22 -0.02 0.43 0.12 -0.04 7.74 8.22 1nkqA1 TYR 19 H 0.16 0.06 -0.10 -0.55 8.29 7.86 1nkqA1 TYR 19 HA -0.02 0.42 0.63 -0.75 4.56 4.83 1nkqA1 TYR 19 HB2 -0.02 0.09 -0.02 -0.04 3.06 3.07 1nkqA1 TYR 19 HB3 -0.02 -0.01 -0.11 -0.04 2.98 2.79 1nkqA1 TYR 19 HD2 -0.02 -0.14 -0.37 -0.04 7.15 6.58 1nkqA1 TYR 19 HE2 -0.02 0.06 -0.39 -0.04 6.85 6.46 1nkqA1 ALA 20 H -0.02 0.71 0.25 -0.55 8.40 8.80 1nkqA1 ALA 20 HA 0.01 0.00 0.51 -0.75 4.34 4.11 1nkqA1 ALA 20 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 1nkqA1 ALA 21 H -0.05 0.08 0.24 -0.55 8.40 8.13 1nkqA1 ALA 21 HA -0.12 0.19 0.89 -0.75 4.34 4.55 1nkqA1 ALA 21 HB3 -0.23 0.01 0.09 -0.04 1.41 1.24 1nkqA1 HIS 22 H -0.02 0.12 0.11 -0.55 8.41 8.08 1nkqA1 HIS 22 HA 0.01 0.17 0.72 -0.75 4.63 4.77 1nkqA1 HIS 22 HB2 0.01 -0.02 0.06 -0.04 3.26 3.27 1nkqA1 HIS 22 HB3 0.01 -0.05 0.06 -0.04 3.20 3.18 1nkqA1 HIS 22 HD2 0.01 -0.00 -0.07 -0.04 6.97 6.87 1nkqA1 HIS 22 HE1 0.01 -0.00 0.04 -0.04 7.75 7.75 1nkqA1 ILE 23 H 0.10 0.21 0.11 -0.55 8.25 8.12 1nkqA1 ILE 23 HA 0.03 0.11 0.33 -0.75 4.18 3.89 1nkqA1 ILE 23 HB 0.04 0.03 0.14 -0.04 1.89 2.06 1nkqA1 ILE 23 HG12 0.02 0.02 -0.11 -0.04 1.49 1.38 1nkqA1 ILE 23 HG13 0.02 0.03 0.05 -0.04 1.21 1.27 1nkqA1 ILE 23 HG23 0.03 0.01 -0.01 -0.04 0.93 0.93 1nkqA1 ILE 23 HD13 0.01 0.01 -0.01 -0.04 0.88 0.85 1nkqA1 LYS 24 H 0.06 0.03 -0.30 -0.55 8.42 7.65 1nkqA1 LYS 24 HA 0.02 0.05 0.27 -0.75 4.32 3.90 1nkqA1 LYS 24 HB2 0.03 -0.06 0.06 -0.04 1.87 1.86 1nkqA1 LYS 24 HB3 0.04 0.04 -0.03 -0.04 1.79 1.80 1nkqA1 LYS 24 HG2 0.01 0.01 -0.02 -0.04 1.46 1.42 1nkqA1 LYS 24 HG3 0.01 0.05 -0.03 -0.04 1.46 1.45 1nkqA1 LYS 24 HD2 0.01 0.00 0.04 -0.04 1.69 1.70 1nkqA1 LYS 24 HD3 0.00 -0.03 0.02 -0.04 1.68 1.63 1nkqA1 LYS 24 HE2 -0.00 0.00 0.00 -0.04 2.99 2.95 1nkqA1 LYS 24 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 1nkqA1 GLU 25 H 0.04 0.32 -0.14 -0.55 8.60 8.28 1nkqA1 GLU 25 HA 0.00 0.09 0.51 -0.75 4.29 4.13 1nkqA1 GLU 25 HB2 -0.01 0.10 -0.00 -0.04 2.09 2.14 1nkqA1 GLU 25 HB3 0.01 0.01 0.09 -0.04 1.99 2.06 1nkqA1 GLU 25 HG2 0.06 -0.12 0.10 -0.04 2.34 2.34 1nkqA1 GLU 25 HG3 0.03 0.26 0.15 -0.04 2.34 2.74 1nkqA1 LEU 26 H 0.01 0.59 -0.14 -0.55 8.37 8.28 1nkqA1 LEU 26 HA -0.03 0.14 0.44 -0.75 4.35 4.15 1nkqA1 LEU 26 HB2 -0.00 0.08 0.11 -0.04 1.64 1.79 1nkqA1 LEU 26 HB3 -0.01 -0.04 0.13 -0.04 1.64 1.68 1nkqA1 LEU 26 HG 0.00 -0.03 0.06 -0.04 1.64 1.63 1nkqA1 LEU 26 HD13 0.00 -0.04 0.02 -0.04 0.93 0.87 1nkqA1 LEU 26 HD23 -0.03 0.02 0.02 -0.04 0.89 0.87 1nkqA1 ASN 27 H -0.01 0.23 -0.52 -0.55 8.53 7.69 1nkqA1 ASN 27 HA -0.01 0.25 1.05 -0.75 4.76 5.29 1nkqA1 ASN 27 HB2 -0.01 -0.04 0.15 -0.04 2.88 2.94 1nkqA1 ASN 27 HB3 -0.00 -0.05 -0.03 -0.04 2.79 2.66 1nkqA1 ASN 27 HD21 -0.00 -0.04 0.04 -0.04 7.03 6.99 1nkqA1 ASN 27 HD22 -0.00 -0.05 0.02 -0.04 7.74 7.66 1nkqA1 ASN 28 H -0.03 0.56 -0.48 -0.55 8.53 8.03 1nkqA1 ASN 28 HA -0.03 0.06 0.28 -0.75 4.76 4.32 1nkqA1 GLN 33 HA 0.06 -0.10 0.18 -0.75 4.36 3.74 1nkqA1 PRO 34 HA -0.25 0.14 0.86 -0.51 4.44 4.69 1nkqA1 PRO 34 HB2 -0.75 0.02 -0.03 -0.04 2.28 1.48 1nkqA1 PRO 34 HB3 -0.92 0.03 0.02 -0.04 2.02 1.11 1nkqA1 PRO 34 HG2 -0.13 0.01 0.04 -0.04 2.03 1.90 1nkqA1 PRO 34 HG3 -0.62 -0.02 0.00 -0.04 2.03 1.36 1nkqA1 PRO 34 HD2 -0.10 0.17 0.18 -0.04 3.68 3.88 1nkqA1 PRO 34 HD3 -0.14 0.03 0.11 -0.04 3.65 3.61 1nkqA1 PHE 35 H -0.70 0.14 0.19 -0.55 8.34 7.42 1nkqA1 PHE 35 HA -0.11 0.23 0.91 -0.75 4.62 4.89 1nkqA1 PHE 35 HB2 -0.15 0.01 0.07 -0.04 3.15 3.04 1nkqA1 PHE 35 HB3 -0.10 0.06 -0.10 -0.04 3.06 2.87 1nkqA1 PHE 35 HD2 -0.10 0.10 -0.22 -0.04 7.28 7.02 1nkqA1 PHE 35 HE2 0.13 0.02 -0.11 -0.04 7.38 7.37 1nkqA1 PHE 35 HZ 0.28 -0.06 -0.04 -0.04 7.32 7.46 1nkqA1 PHE 36 H 0.25 0.20 0.19 -0.55 8.34 8.43 1nkqA1 PHE 36 HA -0.20 0.34 1.12 -0.75 4.62 5.13 1nkqA1 PHE 36 HB2 -0.06 -0.04 -0.01 -0.04 3.15 2.99 1nkqA1 PHE 36 HB3 -0.15 0.02 0.06 -0.04 3.06 2.95 1nkqA1 PHE 36 HD2 -0.10 -0.01 -0.22 -0.04 7.28 6.92 1nkqA1 PHE 36 HE2 -0.01 0.03 -0.17 -0.04 7.38 7.18 1nkqA1 PHE 36 HZ -0.04 -0.02 -0.14 -0.04 7.32 7.09 1nkqA1 PHE 37 H -0.37 0.55 0.34 -0.55 8.34 8.31 1nkqA1 PHE 37 HA 0.00 0.07 0.68 -0.75 4.62 4.63 1nkqA1 PHE 37 HB2 0.05 -0.01 0.03 -0.04 3.15 3.18 1nkqA1 PHE 37 HB3 -0.15 0.03 -0.16 -0.04 3.06 2.74 1nkqA1 PHE 37 HD2 0.12 0.08 -0.40 -0.04 7.28 7.05 1nkqA1 PHE 37 HE2 0.16 0.01 -0.27 -0.04 7.38 7.23 1nkqA1 PHE 37 HZ 0.13 0.01 -0.21 -0.04 7.32 7.21 1nkqA1 LEU 38 H 0.19 0.05 0.15 -0.55 8.37 8.22 1nkqA1 LEU 38 HA 0.05 0.34 1.07 -0.75 4.35 5.05 1nkqA1 LEU 38 HB2 0.07 -0.09 0.03 -0.04 1.64 1.61 1nkqA1 LEU 38 HB3 0.04 0.06 0.11 -0.04 1.64 1.81 1nkqA1 LEU 38 HG 0.04 -0.08 -0.04 -0.04 1.64 1.52 1nkqA1 LEU 38 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.88 1nkqA1 LEU 38 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.79 1nkqA1 LYS 39 H 0.06 0.50 0.28 -0.55 8.42 8.71 1nkqA1 LYS 39 HA 0.12 0.19 0.69 -0.75 4.32 4.56 1nkqA1 LYS 39 HB2 0.10 -0.08 -0.08 -0.04 1.87 1.76 1nkqA1 LYS 39 HB3 0.08 0.07 -0.13 -0.04 1.79 1.76 1nkqA1 LYS 39 HG2 0.20 0.20 0.02 -0.04 1.46 1.83 1nkqA1 LYS 39 HG3 0.32 -0.11 -0.29 -0.04 1.46 1.33 1nkqA1 LYS 39 HD2 0.15 -0.13 -0.13 -0.04 1.69 1.54 1nkqA1 LYS 39 HD3 0.12 -0.01 -0.07 -0.04 1.68 1.68 1nkqA1 LYS 39 HE2 0.20 0.46 0.17 -0.04 2.99 3.78 1nkqA1 LYS 39 HE3 0.25 -0.18 -0.03 -0.04 2.99 2.99 1nkqA1 PRO 40 HA -0.02 0.09 0.63 -0.51 4.44 4.64 1nkqA1 PRO 40 HB2 -0.10 -0.13 0.05 -0.04 2.28 2.06 1nkqA1 PRO 40 HB3 -0.05 0.03 0.08 -0.04 2.02 2.04 1nkqA1 PRO 40 HG2 -0.09 -0.01 0.07 -0.04 2.03 1.97 1nkqA1 PRO 40 HG3 -0.09 0.13 0.09 -0.04 2.03 2.12 1nkqA1 PRO 40 HD2 0.03 0.27 0.22 -0.04 3.68 4.16 1nkqA1 PRO 40 HD3 0.01 0.09 0.09 -0.04 3.65 3.80 1nkqA1 THR 41 H -0.03 0.21 0.16 -0.55 8.28 8.07 1nkqA1 THR 41 HA -0.04 0.13 0.33 -0.75 4.39 4.06 1nkqA1 THR 41 HB 0.00 0.04 0.06 -0.04 4.32 4.38 1nkqA1 THR 41 HG23 -0.00 0.08 -0.07 -0.04 1.22 1.19 1nkqA1 SER 42 H -0.18 -0.01 -0.52 -0.55 8.46 7.20 1nkqA1 SER 42 HA -1.23 0.09 0.39 -0.75 4.49 2.98 1nkqA1 SER 42 HB2 -0.66 -0.00 0.08 -0.04 3.95 3.32 1nkqA1 SER 42 HB3 -0.23 -0.03 0.03 -0.04 3.93 3.66 1nkqA1 SER 43 H -0.19 0.53 -0.60 -0.55 8.46 7.65 1nkqA1 SER 43 HA -0.14 -0.06 0.69 -0.75 4.49 4.22 1nkqA1 SER 43 HB2 0.07 -0.11 0.03 -0.04 3.95 3.90 1nkqA1 SER 43 HB3 -0.04 0.08 -0.06 -0.04 3.93 3.86 1nkqA1 ILE 44 H -0.15 0.31 -0.37 -0.55 8.25 7.49 1nkqA1 ILE 44 HA 0.02 0.08 0.39 -0.75 4.18 3.92 1nkqA1 ILE 44 HB 0.06 0.03 0.01 -0.04 1.89 1.95 1nkqA1 ILE 44 HG12 0.02 -0.02 -0.09 -0.04 1.49 1.36 1nkqA1 ILE 44 HG13 -0.03 0.00 0.03 -0.04 1.21 1.18 1nkqA1 ILE 44 HG23 0.07 -0.02 -0.21 -0.04 0.93 0.73 1nkqA1 ILE 44 HD13 -0.01 -0.01 -0.00 -0.04 0.88 0.82 1nkqA1 VAL 45 H 0.06 0.25 0.19 -0.55 8.24 8.20 1nkqA1 VAL 45 HA 0.13 0.17 0.59 -0.75 4.13 4.27 1nkqA1 VAL 45 HB 0.08 0.03 -0.10 -0.04 2.12 2.09 1nkqA1 VAL 45 HG13 -0.07 -0.01 0.01 -0.04 0.97 0.86 1nkqA1 VAL 45 HG23 0.10 0.09 -0.09 -0.04 0.95 1.02 1nkqA1 THR 46 H 0.11 0.48 0.04 -0.55 8.28 8.36 1nkqA1 THR 46 HA 0.37 0.31 1.10 -0.75 4.39 5.42 1nkqA1 THR 46 HB -0.12 0.05 0.13 -0.04 4.32 4.35 1nkqA1 THR 46 HG23 0.13 0.06 -0.14 -0.04 1.22 1.23 1nkqA1 PRO 47 HA -0.54 0.18 0.59 -0.51 4.44 4.16 1nkqA1 PRO 47 HB2 -0.13 -0.12 0.05 -0.04 2.28 2.04 1nkqA1 PRO 47 HB3 -0.33 0.15 0.20 -0.04 2.02 2.00 1nkqA1 PRO 47 HG2 -0.06 -0.00 0.02 -0.04 2.03 1.95 1nkqA1 PRO 47 HG3 -0.75 0.17 0.03 -0.04 2.03 1.43 1nkqA1 PRO 47 HD2 0.12 0.02 0.21 -0.04 3.68 3.99 1nkqA1 PRO 47 HD3 0.31 0.31 0.20 -0.04 3.65 4.43 1nkqA1 LEU 48 H -0.17 0.24 0.26 -0.55 8.37 8.15 1nkqA1 LEU 48 HA -0.06 0.04 0.43 -0.75 4.35 4.01 1nkqA1 LEU 48 HB2 -0.07 -0.00 0.11 -0.04 1.64 1.64 1nkqA1 LEU 48 HB3 -0.04 0.01 0.04 -0.04 1.64 1.60 1nkqA1 LEU 48 HG -0.05 0.09 0.05 -0.04 1.64 1.70 1nkqA1 LEU 48 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.83 1nkqA1 LEU 48 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.74 1nkqA1 SER 49 H -0.09 0.10 -0.39 -0.55 8.46 7.53 1nkqA1 SER 49 HA -0.04 0.23 0.83 -0.75 4.49 4.75 1nkqA1 SER 49 HB2 -0.02 0.01 0.15 -0.04 3.95 4.05 1nkqA1 SER 49 HB3 -0.04 -0.02 -0.01 -0.04 3.93 3.82 1nkqA1 SER 50 H -0.11 0.50 -0.31 -0.55 8.46 7.99 1nkqA1 SER 50 HA -0.05 0.11 0.53 -0.75 4.49 4.33 1nkqA1 SER 50 HB2 -0.93 -0.06 -0.00 -0.04 3.95 2.91 1nkqA1 SER 50 HB3 -0.24 0.00 0.07 -0.04 3.93 3.72 1nkqA1 SER 51 H -0.10 0.19 -0.21 -0.55 8.46 7.80 1nkqA1 SER 51 HA -0.06 0.24 0.68 -0.75 4.49 4.60 1nkqA1 SER 51 HB2 -0.09 -0.05 -0.07 -0.04 3.95 3.69 1nkqA1 SER 51 HB3 -0.06 0.07 0.05 -0.04 3.93 3.95 1nkqA1 PRO 58 HA -0.00 -0.03 0.19 -0.51 4.44 4.08 1nkqA1 PRO 58 HB2 -0.01 -0.13 0.17 -0.04 2.28 2.27 1nkqA1 PRO 58 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 1nkqA1 PRO 58 HG2 -0.01 -0.03 0.02 -0.04 2.03 1.98 1nkqA1 PRO 58 HG3 -0.02 0.03 0.04 -0.04 2.03 2.04 1nkqA1 PRO 58 HD2 -0.03 -0.01 -0.05 -0.04 3.68 3.55 1nkqA1 PRO 58 HD3 -0.03 0.03 0.03 -0.04 3.65 3.64 1nkqA1 ALA 59 H -0.01 0.19 0.10 -0.55 8.40 8.14 1nkqA1 ALA 59 HA 0.00 0.21 1.06 -0.75 4.34 4.86 1nkqA1 ALA 59 HB3 -0.00 0.01 0.04 -0.04 1.41 1.42 1nkqA1 ASN 60 H -0.01 0.21 0.13 -0.55 8.53 8.32 1nkqA1 ASN 60 HA -0.05 0.07 0.34 -0.75 4.76 4.37 1nkqA1 ASN 60 HB2 -0.01 -0.09 -0.44 -0.04 2.88 2.30 1nkqA1 ASN 60 HB3 -0.02 0.02 0.21 -0.04 2.79 2.96 1nkqA1 ASN 60 HD21 -0.02 -0.10 -0.02 -0.04 7.03 6.85 1nkqA1 ASN 60 HD22 -0.02 -0.07 0.14 -0.04 7.74 7.76 1nkqA1 SER 61 H -0.01 -0.01 -0.71 -0.55 8.46 7.18 1nkqA1 SER 61 HA -0.00 0.09 0.59 -0.75 4.49 4.41 1nkqA1 SER 61 HB2 -0.00 0.02 -0.06 -0.04 3.95 3.87 1nkqA1 SER 61 HB3 0.00 0.02 -0.11 -0.04 3.93 3.79 1nkqA1 THR 62 H 0.02 0.17 0.15 -0.55 8.28 8.07 1nkqA1 THR 62 HA 0.08 0.19 0.68 -0.75 4.39 4.59 1nkqA1 THR 62 HB 0.17 0.03 0.08 -0.04 4.32 4.55 1nkqA1 THR 62 HG23 -0.63 0.02 -0.10 -0.04 1.22 0.47 1nkqA1 PHE 63 H 0.13 0.05 -0.23 -0.55 8.34 7.74 1nkqA1 PHE 63 HA 0.07 0.14 0.39 -0.75 4.62 4.46 1nkqA1 PHE 63 HB2 0.06 0.20 0.06 -0.04 3.15 3.43 1nkqA1 PHE 63 HB3 0.03 -0.11 0.06 -0.04 3.06 3.00 1nkqA1 PHE 63 HD2 0.03 0.05 0.01 -0.04 7.28 7.34 1nkqA1 PHE 63 HE2 0.01 0.05 -0.07 -0.04 7.38 7.32 1nkqA1 PHE 63 HZ 0.01 0.01 -0.09 -0.04 7.32 7.21 1nkqA1 ASN 64 H -0.49 0.27 0.07 -0.55 8.53 7.84 1nkqA1 ASN 64 HA -0.22 0.17 0.92 -0.75 4.76 4.88 1nkqA1 ASN 64 HB2 -0.09 -0.04 -0.12 -0.04 2.88 2.59 1nkqA1 ASN 64 HB3 -0.15 0.08 0.05 -0.04 2.79 2.72 1nkqA1 ASN 64 HD21 -0.06 -0.05 0.07 -0.04 7.03 6.95 1nkqA1 ASN 64 HD22 -0.08 0.05 0.13 -0.04 7.74 7.80 1nkqA1 GLY 65 H -2.05 0.04 -0.06 -0.55 8.43 5.82 1nkqA1 GLY 65 HA2 -0.41 0.00 0.30 -0.51 4.01 3.39 1nkqA1 GLY 65 HA3 -0.25 0.19 0.72 -0.51 4.01 4.15 1nkqA1 LEU 66 H -0.02 0.09 0.09 -0.55 8.37 7.99 1nkqA1 LEU 66 HA -0.03 0.25 0.66 -0.75 4.35 4.48 1nkqA1 LEU 66 HB2 0.02 -0.02 -0.03 -0.04 1.64 1.58 1nkqA1 LEU 66 HB3 0.02 -0.06 -0.09 -0.04 1.64 1.46 1nkqA1 LEU 66 HG 0.15 -0.08 -0.07 -0.04 1.64 1.60 1nkqA1 LEU 66 HD13 0.03 0.05 -0.18 -0.04 0.93 0.78 1nkqA1 LEU 66 HD23 0.16 0.03 -0.29 -0.04 0.89 0.74 1nkqA1 ASN 67 H -0.02 0.43 0.19 -0.55 8.53 8.59 1nkqA1 ASN 67 HA -0.03 0.20 0.59 -0.75 4.76 4.76 1nkqA1 ASN 67 HB2 -0.02 -0.22 0.13 -0.04 2.88 2.72 1nkqA1 ASN 67 HB3 -0.02 -0.04 0.18 -0.04 2.79 2.87 1nkqA1 ASN 67 HD21 -0.04 0.07 -0.05 -0.04 7.03 6.97 1nkqA1 ASN 67 HD22 -0.04 -0.18 -0.05 -0.04 7.74 7.43 1nkqA1 GLU 68 H -0.01 0.19 0.16 -0.55 8.60 8.40 1nkqA1 GLU 68 HA 0.01 0.15 0.37 -0.75 4.29 4.06 1nkqA1 GLU 68 HB2 0.00 0.01 0.14 -0.04 2.09 2.20 1nkqA1 GLU 68 HB3 0.01 -0.01 0.00 -0.04 1.99 1.94 1nkqA1 GLU 68 HG2 0.01 0.02 0.07 -0.04 2.34 2.40 1nkqA1 GLU 68 HG3 0.01 0.04 0.07 -0.04 2.34 2.42 1nkqA1 ASP 69 H 0.00 -0.10 -0.62 -0.55 8.40 7.13 1nkqA1 ASP 69 HA 0.04 0.11 0.40 -0.75 4.63 4.42 1nkqA1 ASP 69 HB2 -0.01 -0.03 0.06 -0.04 2.71 2.70 1nkqA1 ASP 69 HB3 -0.01 -0.20 -0.08 -0.04 2.70 2.37 1nkqA1 GLY 70 H 0.01 0.40 -0.22 -0.55 8.43 8.08 1nkqA1 GLY 70 HA2 0.01 0.07 0.20 -0.51 4.01 3.77 1nkqA1 GLY 70 HA3 0.04 0.22 0.51 -0.51 4.01 4.27 1nkqA1 THR 71 H -0.02 -0.16 -0.30 -0.55 8.28 7.25 1nkqA1 THR 71 HA -0.10 0.25 0.51 -0.75 4.39 4.29 1nkqA1 THR 71 HB -0.24 -0.00 -0.05 -0.04 4.32 3.99 1nkqA1 THR 71 HG23 -0.40 0.04 -0.26 -0.04 1.22 0.55 1nkqA1 ASN 72 H -0.07 0.12 -0.09 -0.55 8.53 7.94 1nkqA1 ASN 72 HA -0.00 0.13 0.51 -0.75 4.76 4.64 1nkqA1 ASN 72 HB2 0.10 0.06 -0.18 -0.04 2.88 2.81 1nkqA1 ASN 72 HB3 0.11 -0.07 -0.07 -0.04 2.79 2.73 1nkqA1 ASN 72 HD21 0.31 -0.01 0.08 -0.04 7.03 7.37 1nkqA1 ASN 72 HD22 0.23 0.31 0.19 -0.04 7.74 8.44 1nkqA1 PRO 73 HA -0.03 0.24 0.30 -0.51 4.44 4.45 1nkqA1 PRO 73 HB2 -0.03 0.03 0.06 -0.04 2.28 2.30 1nkqA1 PRO 73 HB3 -0.06 0.09 0.09 -0.04 2.02 2.10 1nkqA1 PRO 73 HG2 -0.06 0.04 0.05 -0.04 2.03 2.02 1nkqA1 PRO 73 HG3 -0.11 -0.07 0.01 -0.04 2.03 1.81 1nkqA1 PRO 73 HD2 -0.03 0.16 0.07 -0.04 3.68 3.84 1nkqA1 PRO 73 HD3 -0.06 -0.03 -0.20 -0.04 3.65 3.31 1nkqA1 GLY 74 H 0.03 0.43 0.24 -0.55 8.43 8.58 1nkqA1 GLY 74 HA2 -0.02 -0.05 0.32 -0.51 4.01 3.75 1nkqA1 GLY 74 HA3 -0.02 0.17 0.49 -0.51 4.01 4.15 1nkqA1 PRO 75 HA -0.02 0.03 0.72 -0.51 4.44 4.66 1nkqA1 PRO 75 HB2 -0.21 0.05 -0.08 -0.04 2.28 2.00 1nkqA1 PRO 75 HB3 -0.10 -0.07 0.00 -0.04 2.02 1.80 1nkqA1 PRO 75 HG2 -1.46 0.05 -0.20 -0.04 2.03 0.38 1nkqA1 PRO 75 HG3 -0.28 -0.00 -0.05 -0.04 2.03 1.65 1nkqA1 PRO 75 HD2 -0.25 0.17 0.19 -0.04 3.68 3.74 1nkqA1 PRO 75 HD3 -0.10 0.06 0.11 -0.04 3.65 3.68 1nkqA1 ILE 76 H -0.06 0.71 0.37 -0.55 8.25 8.72 1nkqA1 ILE 76 HA -0.06 0.24 0.66 -0.75 4.18 4.27 1nkqA1 ILE 76 HB -0.01 -0.13 0.05 -0.04 1.89 1.76 1nkqA1 ILE 76 HG12 -0.18 0.23 -0.06 -0.04 1.49 1.44 1nkqA1 ILE 76 HG13 -0.02 -0.06 -0.10 -0.04 1.21 0.98 1nkqA1 ILE 76 HG23 0.01 0.01 -0.29 -0.04 0.93 0.62 1nkqA1 ILE 76 HD13 -0.15 -0.03 -0.17 -0.04 0.88 0.48 1nkqA1 PHE 77 H 0.10 0.31 -0.02 -0.55 8.34 8.18 1nkqA1 PHE 77 HA 0.06 0.07 0.52 -0.75 4.62 4.53 1nkqA1 PHE 77 HB2 0.06 0.12 0.02 -0.04 3.15 3.31 1nkqA1 PHE 77 HB3 0.04 -0.11 -0.16 -0.04 3.06 2.79 1nkqA1 PHE 77 HD2 0.06 0.04 -0.23 -0.04 7.28 7.11 1nkqA1 PHE 77 HE2 0.06 0.00 -0.05 -0.04 7.38 7.35 1nkqA1 PHE 77 HZ 0.05 -0.02 -0.04 -0.04 7.32 7.26 1nkqA1 ILE 78 H 0.20 0.76 0.23 -0.55 8.25 8.90 1nkqA1 ILE 78 HA 0.16 0.18 0.70 -0.75 4.18 4.47 1nkqA1 ILE 78 HB 0.08 -0.00 0.13 -0.04 1.89 2.06 1nkqA1 ILE 78 HG12 0.08 0.04 -0.24 -0.04 1.49 1.33 1nkqA1 ILE 78 HG13 0.08 0.04 -0.24 -0.04 1.21 1.05 1nkqA1 ILE 78 HG23 0.04 0.00 -0.09 -0.04 0.93 0.84 1nkqA1 ILE 78 HD13 0.02 -0.01 -0.34 -0.04 0.88 0.51 1nkqA1 PRO 79 HA 0.05 0.02 0.44 -0.51 4.44 4.44 1nkqA1 PRO 79 HB2 -0.18 -0.05 -0.06 -0.04 2.28 1.95 1nkqA1 PRO 79 HB3 0.03 0.00 0.00 -0.04 2.02 2.01 1nkqA1 PRO 79 HG2 -1.85 0.01 0.01 -0.04 2.03 0.16 1nkqA1 PRO 79 HG3 -0.45 0.08 -0.01 -0.04 2.03 1.61 1nkqA1 PRO 79 HD2 -0.14 0.00 0.11 -0.04 3.68 3.62 1nkqA1 PRO 79 HD3 -0.03 0.50 0.31 -0.04 3.65 4.39 1nkqA1 ARG 80 H 0.12 0.21 0.16 -0.55 8.46 8.40 1nkqA1 ARG 80 HA 0.05 0.06 0.53 -0.75 4.34 4.22 1nkqA1 ARG 80 HB2 0.02 0.16 0.29 -0.04 1.90 2.33 1nkqA1 ARG 80 HB3 0.01 -0.02 0.11 -0.04 1.80 1.85 1nkqA1 ARG 80 HG2 0.04 0.04 0.18 -0.04 1.67 1.89 1nkqA1 ARG 80 HG3 0.02 0.08 0.12 -0.04 1.67 1.84 1nkqA1 ARG 80 HD2 0.02 -0.06 0.11 -0.04 3.22 3.26 1nkqA1 ARG 80 HD3 0.03 -0.01 0.08 -0.04 3.22 3.29 1nkqA1 GLY 81 H 0.04 0.15 0.22 -0.55 8.43 8.30 1nkqA1 GLY 81 HA2 0.07 -0.01 0.39 -0.51 4.01 3.94 1nkqA1 GLY 81 HA3 0.10 0.30 0.53 -0.51 4.01 4.43 1nkqA1 VAL 82 H 0.06 0.40 -0.61 -0.55 8.24 7.54 1nkqA1 VAL 82 HA -0.02 0.03 0.74 -0.75 4.13 4.12 1nkqA1 VAL 82 HB -0.07 0.23 -0.05 -0.04 2.12 2.19 1nkqA1 VAL 82 HG13 -0.14 -0.05 -0.24 -0.04 0.97 0.49 1nkqA1 VAL 82 HG23 -0.06 0.00 -0.14 -0.04 0.95 0.71 1nkqA1 LYS 83 H -0.11 -0.01 0.16 -0.55 8.42 7.91 1nkqA1 LYS 83 HA -0.02 0.24 0.90 -0.75 4.32 4.68 1nkqA1 LYS 83 HB2 -0.13 -0.25 0.21 -0.04 1.87 1.66 1nkqA1 LYS 83 HB3 -0.06 0.08 0.03 -0.04 1.79 1.80 1nkqA1 LYS 83 HG2 0.00 0.11 -0.10 -0.04 1.46 1.43 1nkqA1 LYS 83 HG3 -0.00 0.00 -0.12 -0.04 1.46 1.30 1nkqA1 LYS 83 HD2 -0.02 -0.06 -0.01 -0.04 1.69 1.56 1nkqA1 LYS 83 HD3 0.01 0.03 -0.02 -0.04 1.68 1.65 1nkqA1 LYS 83 HE2 0.03 0.00 -0.03 -0.04 2.99 2.95 1nkqA1 LYS 83 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.94 1nkqA1 VAL 84 H -0.03 0.31 0.19 -0.55 8.24 8.16 1nkqA1 VAL 84 HA -0.16 0.39 1.09 -0.75 4.13 4.69 1nkqA1 VAL 84 HB -0.06 0.08 0.13 -0.04 2.12 2.23 1nkqA1 VAL 84 HG13 -0.34 0.00 -0.26 -0.04 0.97 0.34 1nkqA1 VAL 84 HG23 -0.02 0.01 -0.21 -0.04 0.95 0.70 1nkqA1 HIS 85 H -0.12 0.54 0.42 -0.55 8.41 8.70 1nkqA1 HIS 85 HA -0.20 0.39 1.17 -0.75 4.63 5.24 1nkqA1 HIS 85 HB2 -0.17 -0.05 0.14 -0.04 3.26 3.15 1nkqA1 HIS 85 HB3 -0.22 0.06 -0.00 -0.04 3.20 3.00 1nkqA1 HIS 85 HD2 -0.12 0.10 -0.48 -0.04 6.97 6.43 1nkqA1 HIS 85 HE1 -0.09 -0.01 -0.10 -0.04 7.75 7.51 1nkqA1 HIS 86 H -0.47 0.34 0.18 -0.55 8.41 7.91 1nkqA1 HIS 86 HA -0.10 0.14 0.54 -0.75 4.63 4.46 1nkqA1 HIS 86 HB2 -0.08 -0.02 -0.14 -0.04 3.26 2.99 1nkqA1 HIS 86 HB3 -0.08 0.01 -0.13 -0.04 3.20 2.95 1nkqA1 HIS 86 HD2 -0.06 0.07 -0.38 -0.04 6.97 6.55 1nkqA1 HIS 86 HE1 -0.07 0.18 -0.09 -0.04 7.75 7.72 1nkqA1 GLU 87 H 0.02 0.17 -0.12 -0.55 8.60 8.13 1nkqA1 GLU 87 HA 0.01 0.12 0.69 -0.75 4.29 4.35 1nkqA1 GLU 87 HB2 0.01 0.05 0.16 -0.04 2.09 2.28 1nkqA1 GLU 87 HB3 -0.00 -0.02 -0.05 -0.04 1.99 1.88 1nkqA1 GLU 87 HG2 -0.04 0.03 -0.21 -0.04 2.34 2.08 1nkqA1 GLU 87 HG3 -0.03 0.14 -0.37 -0.04 2.34 2.04 1nkqA1 ILE 88 H 0.01 0.13 -0.02 -0.55 8.25 7.82 1nkqA1 ILE 88 HA -0.03 0.17 0.58 -0.75 4.18 4.16 1nkqA1 ILE 88 HB -0.04 -0.06 -0.08 -0.04 1.89 1.67 1nkqA1 ILE 88 HG12 -0.05 -0.06 -0.18 -0.04 1.49 1.16 1nkqA1 ILE 88 HG13 -0.05 0.06 -0.23 -0.04 1.21 0.95 1nkqA1 ILE 88 HG23 -0.07 -0.01 -0.15 -0.04 0.93 0.66 1nkqA1 ILE 88 HD13 -0.03 0.03 -0.11 -0.04 0.88 0.73 1nkqA1 GLU 89 H -0.03 0.67 0.39 -0.55 8.60 9.09 1nkqA1 GLU 89 HA -0.05 0.19 0.80 -0.75 4.29 4.47 1nkqA1 GLU 89 HB2 -0.00 0.00 -0.13 -0.04 2.09 1.92 1nkqA1 GLU 89 HB3 0.00 -0.10 -0.00 -0.04 1.99 1.84 1nkqA1 GLU 89 HG2 -0.04 0.25 -0.89 -0.04 2.34 1.62 1nkqA1 GLU 89 HG3 -0.02 0.01 -0.96 -0.04 2.34 1.33 1nkqA1 LEU 90 H -0.00 0.26 0.17 -0.55 8.37 8.24 1nkqA1 LEU 90 HA -0.10 0.15 0.82 -0.75 4.35 4.46 1nkqA1 LEU 90 HB2 -0.09 -0.04 0.05 -0.04 1.64 1.52 1nkqA1 LEU 90 HB3 -0.06 0.02 0.15 -0.04 1.64 1.71 1nkqA1 LEU 90 HG -0.28 0.07 -0.25 -0.04 1.64 1.14 1nkqA1 LEU 90 HD13 -0.58 -0.00 -0.02 -0.04 0.93 0.29 1nkqA1 LEU 90 HD23 -0.37 -0.02 -0.05 -0.04 0.89 0.42 1nkqA1 ALA 91 H -0.10 0.73 0.42 -0.55 8.40 8.90 1nkqA1 ALA 91 HA -0.04 0.40 1.13 -0.75 4.34 5.07 1nkqA1 ALA 91 HB3 -0.00 -0.02 -0.11 -0.04 1.41 1.24 1nkqA1 LEU 92 H -0.04 0.64 0.36 -0.55 8.37 8.78 1nkqA1 LEU 92 HA -0.07 0.15 0.95 -0.75 4.35 4.62 1nkqA1 LEU 92 HB2 -0.03 -0.02 0.12 -0.04 1.64 1.67 1nkqA1 LEU 92 HB3 -0.03 0.01 0.00 -0.04 1.64 1.58 1nkqA1 LEU 92 HG -0.06 0.09 -0.04 -0.04 1.64 1.60 1nkqA1 LEU 92 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 1nkqA1 LEU 92 HD23 -0.10 -0.01 -0.13 -0.04 0.89 0.61 1nkqA1 ILE 93 H -0.04 0.54 0.25 -0.55 8.25 8.44 1nkqA1 ILE 93 HA 0.01 0.35 0.96 -0.75 4.18 4.74 1nkqA1 ILE 93 HB -0.10 -0.09 0.03 -0.04 1.89 1.69 1nkqA1 ILE 93 HG12 -0.38 -0.07 -0.23 -0.04 1.49 0.77 1nkqA1 ILE 93 HG13 0.09 0.13 -0.20 -0.04 1.21 1.19 1nkqA1 ILE 93 HG23 0.01 0.01 -0.17 -0.04 0.93 0.73 1nkqA1 ILE 93 HD13 -0.12 -0.04 -0.62 -0.04 0.88 0.05 1nkqA1 VAL 94 H -0.01 0.65 0.13 -0.55 8.24 8.45 1nkqA1 VAL 94 HA -0.03 0.19 0.53 -0.75 4.13 4.07 1nkqA1 VAL 94 HB -0.04 -0.04 0.10 -0.04 2.12 2.10 1nkqA1 VAL 94 HG13 -0.05 -0.04 -0.11 -0.04 0.97 0.73 1nkqA1 VAL 94 HG23 -0.02 0.02 -0.05 -0.04 0.95 0.86 1nkqA1 SER 95 H -0.04 0.79 0.26 -0.55 8.46 8.92 1nkqA1 SER 95 HA -0.05 0.12 1.02 -0.75 4.49 4.83 1nkqA1 SER 95 HB2 -0.04 -0.04 0.01 -0.04 3.95 3.84 1nkqA1 SER 95 HB3 -0.05 -0.09 -0.37 -0.04 3.93 3.38 1nkqA1 LYS 96 H -0.06 0.22 0.06 -0.55 8.42 8.08 1nkqA1 LYS 96 HA -0.11 0.12 0.60 -0.75 4.32 4.17 1nkqA1 LYS 96 HB2 0.02 -0.06 0.14 -0.04 1.87 1.93 1nkqA1 LYS 96 HB3 -0.01 0.11 -0.14 -0.04 1.79 1.71 1nkqA1 LYS 96 HG2 -0.01 -0.08 -0.02 -0.04 1.46 1.31 1nkqA1 LYS 96 HG3 0.01 0.06 -0.24 -0.04 1.46 1.25 1nkqA1 LYS 96 HD2 0.02 -0.06 -0.02 -0.04 1.69 1.59 1nkqA1 LYS 96 HD3 0.01 0.37 0.08 -0.04 1.68 2.09 1nkqA1 LYS 96 HE2 0.03 -0.02 -0.09 -0.04 2.99 2.86 1nkqA1 LYS 96 HE3 0.02 -0.04 -0.12 -0.04 2.99 2.81 1nkqA1 HIS 97 H 0.06 0.11 0.15 -0.55 8.41 8.18 1nkqA1 HIS 97 HA -0.01 0.31 0.69 -0.75 4.63 4.86 1nkqA1 HIS 97 HB2 -0.00 -0.05 0.19 -0.04 3.26 3.35 1nkqA1 HIS 97 HB3 -0.01 0.04 0.01 -0.04 3.20 3.20 1nkqA1 HIS 97 HD2 -0.00 -0.02 0.09 -0.04 6.97 6.99 1nkqA1 HIS 97 HE1 -0.00 0.01 -0.01 -0.04 7.75 7.70 1nkqA1 LEU 98 H 0.02 0.58 0.26 -0.55 8.37 8.68 1nkqA1 LEU 98 HA 0.02 0.11 0.87 -0.75 4.35 4.61 1nkqA1 LEU 98 HB2 -0.02 -0.02 0.19 -0.04 1.64 1.75 1nkqA1 LEU 98 HB3 -0.00 0.01 -0.01 -0.04 1.64 1.59 1nkqA1 LEU 98 HG -0.01 0.09 -0.43 -0.04 1.64 1.26 1nkqA1 LEU 98 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.79 1nkqA1 LEU 98 HD23 0.02 0.05 -0.14 -0.04 0.89 0.77 1nkqA1 SER 99 H 0.01 0.24 0.02 -0.55 8.46 8.19 1nkqA1 SER 99 HA -0.02 0.29 0.96 -0.75 4.49 4.96 1nkqA1 SER 99 HB2 0.02 0.00 -0.14 -0.04 3.95 3.79 1nkqA1 SER 99 HB3 0.01 -0.04 0.03 -0.04 3.93 3.89 1nkqA1 ASN 100 H -0.04 0.87 0.02 -0.55 8.53 8.84 1nkqA1 ASN 100 HA -0.04 0.09 0.15 -0.75 4.76 4.21 1nkqA1 ASN 100 HB2 -0.01 0.11 -0.07 -0.04 2.88 2.86 1nkqA1 ASN 100 HB3 -0.02 -0.05 0.14 -0.04 2.79 2.82 1nkqA1 ASN 100 HD21 -0.02 -0.01 -0.06 -0.04 7.03 6.90 1nkqA1 ASN 100 HD22 -0.02 -0.02 -0.15 -0.04 7.74 7.52 1nkqA1 VAL 101 H -0.02 0.08 -0.33 -0.55 8.24 7.42 1nkqA1 VAL 101 HA 0.01 0.04 0.44 -0.75 4.13 3.86 1nkqA1 VAL 101 HB 0.00 0.09 -0.01 -0.04 2.12 2.17 1nkqA1 VAL 101 HG13 0.02 -0.03 -0.17 -0.04 0.97 0.75 1nkqA1 VAL 101 HG23 0.01 -0.02 -0.10 -0.04 0.95 0.80 1nkqA1 THR 102 H 0.01 0.09 0.16 -0.55 8.28 7.99 1nkqA1 THR 102 HA 0.02 0.19 0.54 -0.75 4.39 4.38 1nkqA1 THR 102 HB 0.02 -0.03 0.00 -0.04 4.32 4.27 1nkqA1 THR 102 HG23 0.01 0.03 0.01 -0.04 1.22 1.22 1nkqA1 LYS 103 H 0.03 0.16 -0.08 -0.55 8.42 7.97 1nkqA1 LYS 103 HA 0.05 0.20 0.28 -0.75 4.32 4.10 1nkqA1 LYS 103 HB2 0.04 0.01 0.04 -0.04 1.87 1.92 1nkqA1 LYS 103 HB3 0.04 0.16 -0.15 -0.04 1.79 1.79 1nkqA1 LYS 103 HG2 0.02 -0.09 -0.15 -0.04 1.46 1.21 1nkqA1 LYS 103 HG3 0.03 0.02 -0.04 -0.04 1.46 1.43 1nkqA1 LYS 103 HD2 0.02 0.00 -0.06 -0.04 1.69 1.61 1nkqA1 LYS 103 HD3 0.02 0.03 -0.08 -0.04 1.68 1.61 1nkqA1 LYS 103 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.90 1nkqA1 LYS 103 HE3 0.02 -0.00 -0.04 -0.04 2.99 2.92 1nkqA1 LYS 105 HA -0.09 0.03 0.24 -0.75 4.32 3.75 1nkqA1 LYS 105 HB2 -0.02 -0.08 0.03 -0.04 1.87 1.77 1nkqA1 LYS 105 HB3 -0.07 -0.01 0.10 -0.04 1.79 1.77 1nkqA1 LYS 105 HG2 -0.01 0.03 0.00 -0.04 1.46 1.44 1nkqA1 LYS 105 HG3 0.01 0.04 -0.09 -0.04 1.46 1.37 1nkqA1 LYS 105 HD2 -0.02 0.01 0.02 -0.04 1.69 1.66 1nkqA1 LYS 105 HD3 -0.00 0.03 -0.02 -0.04 1.68 1.65 1nkqA1 LYS 105 HE2 0.00 0.03 -0.02 -0.04 2.99 2.97 1nkqA1 LYS 105 HE3 -0.01 -0.10 -0.01 -0.04 2.99 2.83 1nkqA1 PRO 106 HA -0.20 -0.03 0.48 -0.51 4.44 4.18 1nkqA1 PRO 106 HB2 -0.12 0.25 0.19 -0.04 2.28 2.56 1nkqA1 PRO 106 HB3 -0.14 -0.13 0.19 -0.04 2.02 1.91 1nkqA1 PRO 106 HG2 -0.23 0.09 0.13 -0.04 2.03 1.98 1nkqA1 PRO 106 HG3 -1.00 0.00 0.12 -0.04 2.03 1.12 1nkqA1 PRO 106 HD2 -0.18 0.13 0.23 -0.04 3.68 3.81 1nkqA1 PRO 106 HD3 -0.40 0.16 0.21 -0.04 3.65 3.58 1nkqA1 GLU 107 H -0.06 0.12 -0.20 -0.55 8.60 7.91 1nkqA1 GLU 107 HA 0.03 0.19 0.38 -0.75 4.29 4.14 1nkqA1 GLU 107 HB2 0.00 -0.00 -0.03 -0.04 2.09 2.02 1nkqA1 GLU 107 HB3 0.01 0.01 0.10 -0.04 1.99 2.07 1nkqA1 GLU 107 HG2 -0.02 -0.04 0.08 -0.04 2.34 2.32 1nkqA1 GLU 107 HG3 -0.02 0.37 0.21 -0.04 2.34 2.86 1nkqA1 GLU 108 H 0.02 0.45 -0.42 -0.55 8.60 8.10 1nkqA1 GLU 108 HA 0.07 0.09 0.61 -0.75 4.29 4.31 1nkqA1 GLU 108 HB2 0.05 0.20 0.00 -0.04 2.09 2.31 1nkqA1 GLU 108 HB3 0.05 -0.03 0.04 -0.04 1.99 2.01 1nkqA1 GLU 108 HG2 0.03 -0.04 -0.03 -0.04 2.34 2.26 1nkqA1 GLU 108 HG3 0.02 -0.11 -0.00 -0.04 2.34 2.21 1nkqA1 VAL 109 H 0.09 0.37 -0.28 -0.55 8.24 7.87 1nkqA1 VAL 109 HA 0.09 0.08 0.32 -0.75 4.13 3.87 1nkqA1 VAL 109 HB 0.13 0.06 0.10 -0.04 2.12 2.37 1nkqA1 VAL 109 HG13 0.10 -0.01 -0.19 -0.04 0.97 0.83 1nkqA1 VAL 109 HG23 0.13 -0.00 -0.03 -0.04 0.95 1.01 1nkqA1 TYR 110 H 0.25 0.26 -0.20 -0.55 8.29 8.05 1nkqA1 TYR 110 HA 0.20 0.01 0.30 -0.75 4.56 4.30 1nkqA1 TYR 110 HB2 0.15 -0.01 0.10 -0.04 3.06 3.26 1nkqA1 TYR 110 HB3 0.08 0.13 0.08 -0.04 2.98 3.23 1nkqA1 TYR 110 HD2 0.22 0.01 -0.16 -0.04 7.15 7.18 1nkqA1 TYR 110 HE2 -0.14 0.08 -0.14 -0.04 6.85 6.61 1nkqA1 ASP 111 H 0.17 0.18 -0.37 -0.55 8.40 7.83 1nkqA1 ASP 111 HA -0.00 0.13 0.59 -0.75 4.63 4.59 1nkqA1 ASP 111 HB2 0.08 0.08 0.03 -0.04 2.71 2.86 1nkqA1 ASP 111 HB3 0.06 -0.03 0.12 -0.04 2.70 2.81 1nkqA1 SER 112 H 0.04 0.42 -0.45 -0.55 8.46 7.92 1nkqA1 SER 112 HA 0.00 0.11 0.75 -0.75 4.49 4.59 1nkqA1 SER 112 HB2 0.03 0.04 0.03 -0.04 3.95 4.01 1nkqA1 SER 112 HB3 0.01 -0.09 0.05 -0.04 3.93 3.87 1nkqA1 ILE 113 H -0.04 0.35 -0.13 -0.55 8.25 7.88 1nkqA1 ILE 113 HA -0.03 0.17 1.03 -0.75 4.18 4.59 1nkqA1 ILE 113 HB -0.01 -0.01 0.15 -0.04 1.89 1.98 1nkqA1 ILE 113 HG12 0.03 0.21 0.04 -0.04 1.49 1.73 1nkqA1 ILE 113 HG13 -0.04 -0.01 -0.28 -0.04 1.21 0.84 1nkqA1 ILE 113 HG23 0.01 0.00 -0.27 -0.04 0.93 0.63 1nkqA1 ILE 113 HD13 0.21 -0.03 -0.16 -0.04 0.88 0.86 1nkqA1 SER 114 H -0.06 0.63 0.29 -0.55 8.46 8.78 1nkqA1 SER 114 HA -0.13 0.15 0.81 -0.75 4.49 4.57 1nkqA1 SER 114 HB2 -0.07 -0.08 0.11 -0.04 3.95 3.87 1nkqA1 SER 114 HB3 -0.06 0.04 -0.01 -0.04 3.93 3.87 1nkqA1 GLY 115 H -0.03 0.24 0.21 -0.55 8.43 8.30 1nkqA1 GLY 115 HA2 0.13 -0.01 0.30 -0.51 4.01 3.91 1nkqA1 GLY 115 HA3 -0.04 0.16 0.55 -0.51 4.01 4.17 1nkqA1 VAL 116 H 0.07 0.59 0.33 -0.55 8.24 8.68 1nkqA1 VAL 116 HA -0.10 0.22 1.03 -0.75 4.13 4.52 1nkqA1 VAL 116 HB -0.30 0.08 0.14 -0.04 2.12 2.00 1nkqA1 VAL 116 HG13 -0.24 -0.04 -0.19 -0.04 0.97 0.47 1nkqA1 VAL 116 HG23 -0.10 -0.01 -0.10 -0.04 0.95 0.70 1nkqA1 ALA 117 H -0.13 0.67 0.38 -0.55 8.40 8.77 1nkqA1 ALA 117 HA -0.09 0.16 0.72 -0.75 4.34 4.38 1nkqA1 ALA 117 HB3 -0.07 0.01 -0.17 -0.04 1.41 1.14 1nkqA1 LEU 118 H 0.01 0.21 0.15 -0.55 8.37 8.18 1nkqA1 LEU 118 HA -0.03 0.21 0.93 -0.75 4.35 4.71 1nkqA1 LEU 118 HB2 -0.01 -0.04 -0.01 -0.04 1.64 1.54 1nkqA1 LEU 118 HB3 0.04 -0.04 0.13 -0.04 1.64 1.73 1nkqA1 LEU 118 HG 0.02 0.06 -0.31 -0.04 1.64 1.37 1nkqA1 LEU 118 HD13 -0.03 0.03 -0.11 -0.04 0.93 0.79 1nkqA1 LEU 118 HD23 0.01 -0.04 -0.32 -0.04 0.89 0.50 1nkqA1 ALA 119 H -0.01 0.63 0.33 -0.55 8.40 8.81 1nkqA1 ALA 119 HA 0.03 0.29 1.15 -0.75 4.34 5.06 1nkqA1 ALA 119 HB3 0.03 0.01 -0.12 -0.04 1.41 1.29 1nkqA1 LEU 120 H -0.05 0.82 0.35 -0.55 8.37 8.94 1nkqA1 LEU 120 HA -0.03 0.14 0.89 -0.75 4.35 4.60 1nkqA1 LEU 120 HB2 -0.18 0.15 0.14 -0.04 1.64 1.71 1nkqA1 LEU 120 HB3 -0.10 -0.06 -0.14 -0.04 1.64 1.29 1nkqA1 LEU 120 HG -0.06 -0.02 -0.24 -0.04 1.64 1.28 1nkqA1 LEU 120 HD13 -0.19 -0.01 -0.16 -0.04 0.93 0.53 1nkqA1 LEU 120 HD23 -0.04 -0.03 -0.25 -0.04 0.89 0.53 1nkqA1 ASP 121 H -0.00 0.65 0.17 -0.55 8.40 8.67 1nkqA1 ASP 121 HA 0.05 0.28 0.80 -0.75 4.63 5.01 1nkqA1 ASP 121 HB2 0.09 -0.05 -0.06 -0.04 2.71 2.65 1nkqA1 ASP 121 HB3 0.06 -0.05 0.14 -0.04 2.70 2.81 1nkqA1 LEU 122 H -0.09 0.59 0.00 -0.55 8.37 8.33 1nkqA1 LEU 122 HA -0.21 0.13 0.61 -0.75 4.35 4.12 1nkqA1 LEU 122 HB2 -0.63 0.10 0.02 -0.04 1.64 1.08 1nkqA1 LEU 122 HB3 -0.85 -0.11 -0.12 -0.04 1.64 0.53 1nkqA1 LEU 122 HG -0.19 0.16 -0.29 -0.04 1.64 1.28 1nkqA1 LEU 122 HD13 -0.23 0.01 -0.17 -0.04 0.93 0.50 1nkqA1 LEU 122 HD23 -0.13 -0.06 -0.25 -0.04 0.89 0.41 1nkqA1 THR 123 H -0.25 0.32 0.33 -0.55 8.28 8.13 1nkqA1 THR 123 HA -0.02 0.48 1.11 -0.75 4.39 5.19 1nkqA1 THR 123 HB -0.15 -0.14 0.03 -0.04 4.32 4.02 1nkqA1 THR 123 HG23 -0.19 -0.01 -0.22 -0.04 1.22 0.75 1nkqA1 ALA 124 H 0.11 0.76 0.29 -0.55 8.40 9.02 1nkqA1 ALA 124 HA -0.09 0.17 0.66 -0.75 4.34 4.33 1nkqA1 ALA 124 HB3 0.05 -0.02 0.18 -0.04 1.41 1.57 1nkqA1 ARG 125 H -0.30 0.66 0.33 -0.55 8.46 8.60 1nkqA1 ARG 125 HA -0.33 0.07 0.35 -0.75 4.34 3.68 1nkqA1 ASN 126 H -0.23 0.16 0.05 -0.55 8.53 7.96 1nkqA1 ASN 126 HA -0.13 0.11 0.54 -0.75 4.76 4.53 1nkqA1 ASN 126 HB2 0.07 0.03 0.07 -0.04 2.88 3.00 1nkqA1 ASN 126 HB3 -0.05 0.04 0.10 -0.04 2.79 2.84 1nkqA1 ASN 126 HD21 0.12 0.46 0.25 -0.04 7.03 7.82 1nkqA1 ASN 126 HD22 0.18 -0.02 0.03 -0.04 7.74 7.88 1nkqA1 VAL 127 H -0.39 0.11 -0.31 -0.55 8.24 7.10 1nkqA1 VAL 127 HA -0.57 0.09 0.46 -0.75 4.13 3.36 1nkqA1 VAL 127 HB -0.17 0.14 0.11 -0.04 2.12 2.16 1nkqA1 VAL 127 HG13 -0.03 0.00 -0.09 -0.04 0.97 0.81 1nkqA1 VAL 127 HG23 -0.69 -0.01 -0.03 -0.04 0.95 0.17 1nkqA1 GLN 128 H -0.27 0.51 -0.11 -0.55 8.47 8.06 1nkqA1 GLN 128 HA -0.34 0.05 0.51 -0.75 4.36 3.83 1nkqA1 GLN 128 HB2 -0.40 0.03 0.04 -0.04 2.15 1.77 1nkqA1 GLN 128 HB3 -0.39 0.07 0.10 -0.04 2.02 1.75 1nkqA1 GLN 128 HG2 -0.82 -0.03 -0.18 -0.04 2.40 1.33 1nkqA1 GLN 128 HG3 -1.34 -0.02 -0.00 -0.04 2.39 0.98 1nkqA1 GLN 128 HE21 -0.88 0.01 -0.09 -0.04 6.97 5.97 1nkqA1 GLN 128 HE22 -3.18 -0.01 -0.08 -0.04 7.69 4.38 1nkqA1 ASP 129 H -0.21 0.56 -0.06 -0.55 8.40 8.14 1nkqA1 ASP 129 HA -0.16 0.04 0.41 -0.75 4.63 4.17 1nkqA1 ASP 129 HB2 -0.08 0.04 0.17 -0.04 2.71 2.80 1nkqA1 ASP 129 HB3 -0.06 -0.03 0.01 -0.04 2.70 2.57 1nkqA1 GLU 130 H -0.06 0.37 -0.29 -0.55 8.60 8.08 1nkqA1 GLU 130 HA 0.01 0.00 0.38 -0.75 4.29 3.93 1nkqA1 GLU 130 HB2 0.14 -0.00 0.12 -0.04 2.09 2.31 1nkqA1 GLU 130 HB3 0.07 0.15 0.12 -0.04 1.99 2.29 1nkqA1 GLU 130 HG2 0.07 0.02 -0.22 -0.04 2.34 2.17 1nkqA1 GLU 130 HG3 0.07 -0.05 0.04 -0.04 2.34 2.36 1nkqA1 ALA 131 H -0.08 0.37 -0.25 -0.55 8.40 7.90 1nkqA1 ALA 131 HA 0.03 -0.03 0.36 -0.75 4.34 3.94 1nkqA1 ALA 131 HB3 -0.04 0.08 -0.01 -0.04 1.41 1.40 1nkqA1 LYS 132 H -0.12 0.57 -0.19 -0.55 8.42 8.12 1nkqA1 LYS 132 HA 0.09 0.03 0.37 -0.75 4.32 4.06 1nkqA1 LYS 132 HB2 -0.08 0.17 0.22 -0.04 1.87 2.13 1nkqA1 LYS 132 HB3 -0.01 -0.05 -0.01 -0.04 1.79 1.67 1nkqA1 LYS 132 HG2 0.01 -0.03 0.01 -0.04 1.46 1.41 1nkqA1 LYS 132 HG3 -0.36 0.17 0.05 -0.04 1.46 1.27 1nkqA1 LYS 132 HD2 -0.17 -0.04 -0.02 -0.04 1.69 1.42 1nkqA1 LYS 132 HD3 -0.06 -0.02 -0.02 -0.04 1.68 1.54 1nkqA1 LYS 132 HE2 -0.14 0.00 -0.05 -0.04 2.99 2.77 1nkqA1 LYS 132 HE3 -0.63 -0.01 -0.09 -0.04 2.99 2.22 1nkqA1 LYS 133 H -0.02 0.50 -0.09 -0.55 8.42 8.26 1nkqA1 LYS 133 HA 0.01 0.00 0.40 -0.75 4.32 3.98 1nkqA1 LYS 133 HB2 0.01 0.08 0.16 -0.04 1.87 2.08 1nkqA1 LYS 133 HB3 0.01 -0.06 0.03 -0.04 1.79 1.72 1nkqA1 LYS 133 HG2 -0.01 -0.04 0.04 -0.04 1.46 1.41 1nkqA1 LYS 133 HG3 -0.02 0.24 0.08 -0.04 1.46 1.72 1nkqA1 LYS 133 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.59 1nkqA1 LYS 133 HD3 0.00 -0.03 0.00 -0.04 1.68 1.61 1nkqA1 LYS 133 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1nkqA1 LYS 133 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1nkqA1 LYS 134 H 0.02 0.52 -0.14 -0.55 8.42 8.27 1nkqA1 LYS 134 HA 0.02 0.05 0.54 -0.75 4.32 4.17 1nkqA1 LYS 134 HB2 0.03 0.02 0.07 -0.04 1.87 1.95 1nkqA1 LYS 134 HB3 0.03 -0.06 0.11 -0.04 1.79 1.83 1nkqA1 LYS 134 HG2 0.02 -0.05 -0.00 -0.04 1.46 1.39 1nkqA1 LYS 134 HG3 0.03 0.13 0.07 -0.04 1.46 1.65 1nkqA1 LYS 134 HD2 0.04 -0.01 -0.05 -0.04 1.69 1.63 1nkqA1 LYS 134 HD3 0.03 -0.03 0.00 -0.04 1.68 1.64 1nkqA1 LYS 134 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.95 1nkqA1 LYS 134 HE3 0.04 -0.02 0.00 -0.04 2.99 2.97 1nkqA1 GLY 135 H 0.04 0.36 -0.55 -0.55 8.43 7.73 1nkqA1 GLY 135 HA2 0.06 0.02 0.32 -0.51 4.01 3.91 1nkqA1 GLY 135 HA3 0.04 -0.04 0.42 -0.51 4.01 3.91 1nkqA1 LEU 136 H 0.08 0.55 -0.02 -0.55 8.37 8.43 1nkqA1 LEU 136 HA 0.06 0.18 0.86 -0.75 4.35 4.70 1nkqA1 LEU 136 HB2 0.06 -0.06 0.03 -0.04 1.64 1.63 1nkqA1 LEU 136 HB3 0.06 -0.03 0.09 -0.04 1.64 1.71 1nkqA1 LEU 136 HG 0.04 0.17 -0.36 -0.04 1.64 1.45 1nkqA1 LEU 136 HD13 0.04 -0.03 -0.02 -0.04 0.93 0.87 1nkqA1 LEU 136 HD23 0.03 0.01 0.00 -0.04 0.89 0.89 1nkqA1 PRO 137 HA 0.13 0.09 0.45 -0.51 4.44 4.60 1nkqA1 PRO 137 HB2 0.07 -0.16 0.04 -0.04 2.28 2.19 1nkqA1 PRO 137 HB3 0.04 0.10 0.14 -0.04 2.02 2.26 1nkqA1 PRO 137 HG2 0.05 -0.03 0.08 -0.04 2.03 2.09 1nkqA1 PRO 137 HG3 0.03 0.06 0.09 -0.04 2.03 2.17 1nkqA1 PRO 137 HD2 0.05 0.10 0.22 -0.04 3.68 4.01 1nkqA1 PRO 137 HD3 0.04 0.19 0.19 -0.04 3.65 4.02 1nkqA1 TRP 138 H 0.26 0.19 0.16 -0.55 7.97 8.03 1nkqA1 TRP 138 HA -0.06 0.14 0.58 -0.75 4.62 4.53 1nkqA1 TRP 138 HB2 -0.07 0.03 0.01 -0.04 3.23 3.16 1nkqA1 TRP 138 HB3 -0.16 0.00 0.01 -0.04 3.23 3.05 1nkqA1 TRP 138 HD1 -0.06 0.09 -0.20 -0.04 7.22 7.01 1nkqA1 TRP 138 HE1 -0.11 0.05 -0.09 -0.04 10.20 10.01 1nkqA1 TRP 138 HE3 -0.56 0.02 -0.11 -0.04 7.59 6.89 1nkqA1 TRP 138 HZ2 -0.27 0.02 -0.06 -0.04 7.44 7.09 1nkqA1 TRP 138 HZ3 -0.08 -0.00 -0.12 -0.04 7.13 6.90 1nkqA1 TRP 138 HH2 -0.19 -0.02 -0.07 -0.04 7.19 6.87 1nkqA1 THR 139 H 0.13 0.05 -0.17 -0.55 8.28 7.74 1nkqA1 THR 139 HA 0.09 0.17 0.28 -0.75 4.39 4.17 1nkqA1 THR 139 HB 0.02 -0.05 0.04 -0.04 4.32 4.29 1nkqA1 THR 139 HG23 -0.04 0.02 -0.21 -0.04 1.22 0.96 1nkqA1 ILE 140 H -0.04 0.14 -0.19 -0.55 8.25 7.61 1nkqA1 ILE 140 HA -0.33 0.09 0.39 -0.75 4.18 3.57 1nkqA1 ILE 140 HB -0.10 0.02 0.04 -0.04 1.89 1.82 1nkqA1 ILE 140 HG12 -0.13 0.03 -0.01 -0.04 1.49 1.34 1nkqA1 ILE 140 HG13 -0.29 0.03 -0.01 -0.04 1.21 0.89 1nkqA1 ILE 140 HG23 -0.49 0.00 -0.16 -0.04 0.93 0.24 1nkqA1 ILE 140 HD13 -0.07 -0.01 -0.04 -0.04 0.88 0.72 1nkqA1 SER 141 H -0.02 0.16 -0.20 -0.55 8.46 7.86 1nkqA1 SER 141 HA 0.23 -0.03 0.38 -0.75 4.49 4.32 1nkqA1 SER 141 HB2 -0.10 0.03 0.15 -0.04 3.95 3.99 1nkqA1 SER 141 HB3 -0.09 -0.04 -0.06 -0.04 3.93 3.71 1nkqA1 LYS 142 H 0.06 0.30 -0.56 -0.55 8.42 7.67 1nkqA1 LYS 142 HA 0.21 0.28 1.02 -0.75 4.32 5.08 1nkqA1 LYS 142 HB2 0.13 0.02 -0.05 -0.04 1.87 1.93 1nkqA1 LYS 142 HB3 0.17 0.03 0.04 -0.04 1.79 1.99 1nkqA1 LYS 142 HG2 -0.02 -0.13 -0.33 -0.04 1.46 0.93 1nkqA1 LYS 142 HG3 -0.10 -0.08 -0.16 -0.04 1.46 1.08 1nkqA1 LYS 142 HD2 -0.01 0.03 -0.11 -0.04 1.69 1.56 1nkqA1 LYS 142 HD3 -0.02 0.13 -0.09 -0.04 1.68 1.66 1nkqA1 LYS 142 HE2 -0.22 -0.08 -0.14 -0.04 2.99 2.50 1nkqA1 LYS 142 HE3 -0.75 -0.04 -0.15 -0.04 2.99 2.01 1nkqA1 GLY 143 H -0.02 0.21 0.05 -0.55 8.43 8.13 1nkqA1 GLY 143 HA2 0.04 0.22 0.93 -0.51 4.01 4.69 1nkqA1 GLY 143 HA3 -0.07 -0.08 0.34 -0.51 4.01 3.69 1nkqA1 PHE 144 H -0.15 0.16 -0.03 -0.55 8.34 7.76 1nkqA1 PHE 144 HA -0.38 -0.09 0.36 -0.75 4.62 3.75 1nkqA1 PHE 144 HB2 -2.59 0.03 -0.01 -0.04 3.15 0.54 1nkqA1 PHE 144 HB3 -0.92 0.11 -0.01 -0.04 3.06 2.20 1nkqA1 PHE 144 HD2 -0.43 0.04 0.02 -0.04 7.28 6.86 1nkqA1 PHE 144 HE2 -0.75 -0.09 -0.10 -0.04 7.38 6.39 1nkqA1 PHE 144 HZ -0.30 -0.06 -0.09 -0.04 7.32 6.83 1nkqA1 ASP 145 H -0.08 -0.04 0.14 -0.55 8.40 7.88 1nkqA1 ASP 145 HA -0.09 0.14 0.38 -0.75 4.63 4.31 1nkqA1 ASP 145 HB2 0.12 -0.09 0.03 -0.04 2.71 2.73 1nkqA1 ASP 145 HB3 0.15 0.24 0.05 -0.04 2.70 3.11 1nkqA1 THR 146 H 0.04 0.21 0.13 -0.55 8.28 8.10 1nkqA1 THR 146 HA 0.08 0.11 0.12 -0.75 4.39 3.95 1nkqA1 THR 146 HB 0.03 0.01 0.21 -0.04 4.32 4.54 1nkqA1 THR 146 HG23 0.14 -0.01 -0.14 -0.04 1.22 1.17 1nkqA1 PHE 147 H 0.23 0.38 -0.47 -0.55 8.34 7.93 1nkqA1 PHE 147 HA -0.02 0.00 0.34 -0.75 4.62 4.20 1nkqA1 PHE 147 HB2 0.06 0.32 -0.11 -0.04 3.15 3.37 1nkqA1 PHE 147 HB3 0.04 0.11 0.00 -0.04 3.06 3.17 1nkqA1 PHE 147 HD2 0.07 0.08 -0.38 -0.04 7.28 7.01 1nkqA1 PHE 147 HE2 -0.04 -0.01 -0.16 -0.04 7.38 7.13 1nkqA1 PHE 147 HZ -0.31 -0.12 -0.14 -0.04 7.32 6.71 1nkqA1 PRO 149 HA -0.25 0.16 0.37 -0.51 4.44 4.20 1nkqA1 PRO 149 HB2 -0.61 -0.17 -0.01 -0.04 2.28 1.46 1nkqA1 PRO 149 HB3 -1.98 -0.02 -0.04 -0.04 2.02 -0.06 1nkqA1 PRO 149 HG2 -0.40 -0.16 -0.11 -0.04 2.03 1.32 1nkqA1 PRO 149 HG3 -0.39 0.15 0.01 -0.04 2.03 1.76 1nkqA1 PRO 149 HD2 -0.16 -0.03 -0.14 -0.04 3.68 3.31 1nkqA1 PRO 149 HD3 -0.11 0.01 -1.63 -0.04 3.65 1.88 1nkqA1 ILE 150 H 0.19 0.55 0.34 -0.55 8.25 8.79 1nkqA1 ILE 150 HA 0.13 0.19 0.93 -0.75 4.18 4.68 1nkqA1 ILE 150 HB 0.09 0.05 -0.28 -0.04 1.89 1.71 1nkqA1 ILE 150 HG12 0.26 0.23 -0.14 -0.04 1.49 1.79 1nkqA1 ILE 150 HG13 0.13 -0.01 -0.09 -0.04 1.21 1.20 1nkqA1 ILE 150 HG23 0.15 -0.01 -0.10 -0.04 0.93 0.94 1nkqA1 ILE 150 HD13 0.17 -0.03 -0.19 -0.04 0.88 0.79 1nkqA1 SER 151 H 0.16 0.43 0.26 -0.55 8.46 8.76 1nkqA1 SER 151 HA 0.27 0.09 0.60 -0.75 4.49 4.69 1nkqA1 SER 151 HB2 0.06 -0.09 0.23 -0.04 3.95 4.10 1nkqA1 SER 151 HB3 0.11 0.01 0.17 -0.04 3.93 4.17 1nkqA1 ALA 152 H -0.11 0.04 0.19 -0.55 8.40 7.97 1nkqA1 ALA 152 HA -0.97 0.08 0.54 -0.75 4.34 3.24 1nkqA1 ALA 152 HB3 -0.56 0.04 0.11 -0.04 1.41 0.96 1nkqA1 ILE 153 H -0.18 0.55 0.32 -0.55 8.25 8.39 1nkqA1 ILE 153 HA -0.36 0.16 0.61 -0.75 4.18 3.84 1nkqA1 ILE 153 HB -1.02 -0.04 -0.00 -0.04 1.89 0.79 1nkqA1 ILE 153 HG12 -0.22 -0.05 -0.45 -0.04 1.49 0.73 1nkqA1 ILE 153 HG13 -0.45 0.08 -0.16 -0.04 1.21 0.64 1nkqA1 ILE 153 HG23 -0.10 0.03 -0.03 -0.04 0.93 0.78 1nkqA1 ILE 153 HD13 -0.31 -0.02 -0.23 -0.04 0.88 0.28 1nkqA1 VAL 154 H -0.14 0.69 0.30 -0.55 8.24 8.54 1nkqA1 VAL 154 HA -0.02 0.14 0.88 -0.75 4.13 4.38 1nkqA1 VAL 154 HB 0.07 -0.02 0.23 -0.04 2.12 2.36 1nkqA1 VAL 154 HG13 0.19 0.01 -0.09 -0.04 0.97 1.04 1nkqA1 VAL 154 HG23 0.01 0.02 -0.06 -0.04 0.95 0.88 1nkqA1 SER 155 H -0.05 0.19 0.09 -0.55 8.46 8.14 1nkqA1 SER 155 HA -0.10 0.24 0.58 -0.75 4.49 4.46 1nkqA1 SER 155 HB2 -0.07 -0.06 0.15 -0.04 3.95 3.93 1nkqA1 SER 155 HB3 -0.10 -0.04 0.15 -0.04 3.93 3.90 1nkqA1 ARG 156 H -0.23 0.63 0.28 -0.55 8.46 8.58 1nkqA1 ARG 156 HA -1.55 0.06 0.30 -0.75 4.34 2.40 1nkqA1 ARG 156 HB2 -0.84 -0.03 -0.04 -0.04 1.90 0.95 1nkqA1 ARG 156 HB3 -0.37 0.04 -0.23 -0.04 1.80 1.19 1nkqA1 ARG 156 HG2 -0.29 0.08 0.09 -0.04 1.67 1.51 1nkqA1 ARG 156 HG3 -0.32 -0.09 -0.15 -0.04 1.67 1.06 1nkqA1 ARG 156 HD2 -1.79 -0.06 -0.04 -0.04 3.22 1.29 1nkqA1 ARG 156 HD3 -0.51 0.36 0.08 -0.04 3.22 3.11 1nkqA1 GLU 157 H -0.18 0.13 -0.25 -0.55 8.60 7.76 1nkqA1 GLU 157 HA -0.01 0.06 0.40 -0.75 4.29 3.98 1nkqA1 GLU 157 HB2 -0.03 0.05 -0.08 -0.04 2.09 1.99 1nkqA1 GLU 157 HB3 -0.02 0.03 0.09 -0.04 1.99 2.05 1nkqA1 GLU 157 HG2 -0.08 -0.06 -0.02 -0.04 2.34 2.14 1nkqA1 GLU 157 HG3 -0.04 0.05 0.02 -0.04 2.34 2.33 1nkqA1 LYS 158 H -0.15 0.32 -0.34 -0.55 8.42 7.70 1nkqA1 LYS 158 HA 0.03 0.02 0.31 -0.75 4.32 3.92 1nkqA1 LYS 158 HB2 0.02 -0.02 0.11 -0.04 1.87 1.93 1nkqA1 LYS 158 HB3 0.10 0.09 -0.01 -0.04 1.79 1.93 1nkqA1 LYS 158 HG2 0.15 0.01 -0.02 -0.04 1.46 1.56 1nkqA1 LYS 158 HG3 0.17 -0.02 -0.11 -0.04 1.46 1.47 1nkqA1 LYS 158 HD2 0.06 -0.03 0.09 -0.04 1.69 1.77 1nkqA1 LYS 158 HD3 0.05 -0.00 0.06 -0.04 1.68 1.74 1nkqA1 LYS 158 HE2 0.07 0.04 0.04 -0.04 2.99 3.10 1nkqA1 LYS 158 HE3 0.08 -0.01 0.02 -0.04 2.99 3.03 1nkqA1 PHE 159 H -0.50 0.40 -0.46 -0.55 8.34 7.24 1nkqA1 PHE 159 HA 0.23 0.18 0.89 -0.75 4.62 5.18 1nkqA1 PHE 159 HB2 0.11 -0.09 0.10 -0.04 3.15 3.24 1nkqA1 PHE 159 HB3 0.06 0.03 -0.11 -0.04 3.06 3.01 1nkqA1 PHE 159 HD2 0.27 -0.05 -0.19 -0.04 7.28 7.27 1nkqA1 PHE 159 HE2 0.19 0.03 -0.14 -0.04 7.38 7.41 1nkqA1 PHE 159 HZ 0.04 -0.03 -0.17 -0.04 7.32 7.12 1nkqA1 SER 160 H 0.01 0.57 -0.13 -0.55 8.46 8.36 1nkqA1 SER 160 HA -0.22 0.03 0.35 -0.75 4.49 3.90 1nkqA1 SER 160 HB2 -0.09 -0.04 0.04 -0.04 3.95 3.81 1nkqA1 SER 160 HB3 0.07 -0.04 0.14 -0.04 3.93 4.06 1nkqA1 SER 161 H 0.02 0.16 -0.44 -0.55 8.46 7.65 1nkqA1 SER 161 HA -0.18 0.06 0.36 -0.75 4.49 3.98 1nkqA1 SER 161 HB2 -0.16 0.01 0.05 -0.04 3.95 3.81 1nkqA1 SER 161 HB3 -0.29 0.04 -0.02 -0.04 3.93 3.62 1nkqA1 TYR 162 H 0.23 0.66 -0.39 -0.55 8.29 8.24 1nkqA1 TYR 162 HA -0.04 0.19 0.92 -0.75 4.56 4.88 1nkqA1 TYR 162 HB2 0.01 0.03 0.01 -0.04 3.06 3.08 1nkqA1 TYR 162 HB3 -0.04 0.05 0.14 -0.04 2.98 3.09 1nkqA1 TYR 162 HD2 0.01 0.08 -0.02 -0.04 7.15 7.18 1nkqA1 TYR 162 HE2 -0.01 0.03 -0.03 -0.04 6.85 6.80 1nkqA1 LYS 163 H -0.12 0.52 -0.17 -0.55 8.42 8.10 1nkqA1 LYS 163 HA 0.01 -0.00 0.25 -0.75 4.32 3.83 1nkqA1 LYS 163 HB2 -0.39 -0.02 0.10 -0.04 1.87 1.52 1nkqA1 LYS 163 HB3 -1.07 0.04 0.15 -0.04 1.79 0.87 1nkqA1 LYS 163 HG2 -0.28 0.35 0.13 -0.04 1.46 1.62 1nkqA1 LYS 163 HG3 -0.16 -0.09 -0.10 -0.04 1.46 1.07 1nkqA1 LYS 163 HD2 -0.15 -0.03 -0.03 -0.04 1.69 1.44 1nkqA1 LYS 163 HD3 -0.14 -0.02 -0.06 -0.04 1.68 1.41 1nkqA1 LYS 163 HE2 -0.70 -0.02 0.01 -0.04 2.99 2.25 1nkqA1 LYS 163 HE3 -0.31 0.02 0.02 -0.04 2.99 2.67 1nkqA1 SER 164 H -0.02 0.09 -0.65 -0.55 8.46 7.33 1nkqA1 SER 164 HA -0.01 0.11 0.60 -0.75 4.49 4.44 1nkqA1 SER 164 HB2 -0.02 -0.03 0.08 -0.04 3.95 3.94 1nkqA1 SER 164 HB3 -0.03 -0.00 0.02 -0.04 3.93 3.87 1nkqA1 ASN 165 H 0.06 0.67 -0.20 -0.55 8.53 8.51 1nkqA1 ASN 165 HA 0.02 -0.02 0.31 -0.75 4.76 4.32 1nkqA1 ASN 165 HB2 -0.01 0.26 -0.05 -0.04 2.88 3.03 1nkqA1 ASN 165 HB3 0.01 -0.01 0.00 -0.04 2.79 2.76 1nkqA1 ASN 165 HD21 -0.00 0.02 0.02 -0.04 7.03 7.03 1nkqA1 ASN 165 HD22 -0.01 0.05 0.01 -0.04 7.74 7.74 1nkqA1 LEU 166 H 0.07 0.19 0.10 -0.55 8.37 8.19 1nkqA1 LEU 166 HA -0.06 0.20 0.73 -0.75 4.35 4.47 1nkqA1 LEU 166 HB2 0.11 0.01 -0.02 -0.04 1.64 1.69 1nkqA1 LEU 166 HB3 0.05 0.00 0.07 -0.04 1.64 1.72 1nkqA1 LEU 166 HG 0.18 -0.01 -0.09 -0.04 1.64 1.68 1nkqA1 LEU 166 HD13 0.23 0.00 -0.14 -0.04 0.93 0.99 1nkqA1 LEU 166 HD23 0.22 0.03 -0.24 -0.04 0.89 0.86 1nkqA1 GLN 167 H 0.04 0.05 -0.10 -0.55 8.47 7.91 1nkqA1 GLN 167 HA 0.07 0.07 0.34 -0.75 4.36 4.08 1nkqA1 GLN 167 HB2 0.08 -0.10 0.15 -0.04 2.15 2.24 1nkqA1 GLN 167 HB3 0.03 0.03 0.04 -0.04 2.02 2.07 1nkqA1 GLN 167 HG2 0.05 0.02 0.04 -0.04 2.40 2.47 1nkqA1 GLN 167 HG3 0.00 0.14 -0.09 -0.04 2.39 2.41 1nkqA1 GLN 167 HE21 -0.04 -0.01 0.15 -0.04 6.97 7.04 1nkqA1 GLN 167 HE22 -0.04 0.52 0.21 -0.04 7.69 8.34 1nkqA1 ASP 168 H -0.04 0.10 -0.32 -0.55 8.40 7.60 1nkqA1 ASP 168 HA -0.02 0.24 0.89 -0.75 4.63 4.98 1nkqA1 ASP 168 HB2 -0.04 0.02 -0.00 -0.04 2.71 2.65 1nkqA1 ASP 168 HB3 -0.03 -0.00 0.14 -0.04 2.70 2.76 1nkqA1 ILE 169 H -0.26 0.38 -0.13 -0.55 8.25 7.69 1nkqA1 ILE 169 HA -0.28 0.21 0.84 -0.75 4.18 4.20 1nkqA1 ILE 169 HB -0.79 -0.08 0.15 -0.04 1.89 1.13 1nkqA1 ILE 169 HG12 -0.94 0.17 0.13 -0.04 1.49 0.80 1nkqA1 ILE 169 HG13 -1.96 0.01 -0.23 -0.04 1.21 -1.01 1nkqA1 ILE 169 HG23 -0.45 0.00 0.01 -0.04 0.93 0.45 1nkqA1 ILE 169 HD13 -0.92 -0.00 -0.01 -0.04 0.88 -0.09 1nkqA1 PHE 170 H -0.09 0.14 -0.05 -0.55 8.34 7.79 1nkqA1 PHE 170 HA -0.09 0.41 1.14 -0.75 4.62 5.33 1nkqA1 PHE 170 HB2 -0.06 -0.02 0.05 -0.04 3.15 3.07 1nkqA1 PHE 170 HB3 -0.06 0.04 0.09 -0.04 3.06 3.08 1nkqA1 PHE 170 HD2 -0.13 0.08 -0.02 -0.04 7.28 7.18 1nkqA1 PHE 170 HE2 -0.29 -0.01 -0.08 -0.04 7.38 6.97 1nkqA1 PHE 170 HZ -1.26 -0.01 -0.09 -0.04 7.32 5.92 1nkqA1 ARG 171 H 0.14 0.49 0.38 -0.55 8.46 8.91 1nkqA1 ARG 171 HA 0.08 0.18 0.87 -0.75 4.34 4.72 1nkqA1 ARG 171 HB2 0.02 0.01 -0.17 -0.04 1.90 1.73 1nkqA1 ARG 171 HB3 0.03 -0.10 -0.02 -0.04 1.80 1.66 1nkqA1 ARG 171 HG2 0.01 0.04 -0.35 -0.04 1.67 1.34 1nkqA1 ARG 171 HG3 0.03 -0.01 -0.35 -0.04 1.67 1.30 1nkqA1 ARG 171 HD2 0.01 -0.05 -0.16 -0.04 3.22 2.98 1nkqA1 ARG 171 HD3 0.01 0.03 -0.18 -0.04 3.22 3.04 1nkqA1 VAL 172 H 0.03 0.69 0.35 -0.55 8.24 8.76 1nkqA1 VAL 172 HA -0.01 0.30 1.23 -0.75 4.13 4.91 1nkqA1 VAL 172 HB -0.05 0.01 -0.06 -0.04 2.12 1.98 1nkqA1 VAL 172 HG13 -0.01 -0.03 -0.23 -0.04 0.97 0.67 1nkqA1 VAL 172 HG23 -0.07 0.04 -0.04 -0.04 0.95 0.83 1nkqA1 LYS 173 H -0.05 0.58 0.36 -0.55 8.42 8.76 1nkqA1 LYS 173 HA -0.05 0.27 0.68 -0.75 4.32 4.47 1nkqA1 LYS 173 HB2 -0.05 0.02 0.06 -0.04 1.87 1.86 1nkqA1 LYS 173 HB3 -0.03 -0.01 0.08 -0.04 1.79 1.80 1nkqA1 LYS 173 HG2 -0.03 -0.04 -0.26 -0.04 1.46 1.09 1nkqA1 LYS 173 HG3 -0.08 -0.07 0.01 -0.04 1.46 1.28 1nkqA1 LYS 173 HD2 -0.02 -0.03 -0.16 -0.04 1.69 1.44 1nkqA1 LYS 173 HD3 -0.03 0.01 -0.13 -0.04 1.68 1.49 1nkqA1 LYS 173 HE2 0.00 -0.00 -0.11 -0.04 2.99 2.83 1nkqA1 LYS 173 HE3 -0.01 0.05 -0.10 -0.04 2.99 2.89 1nkqA1 CYS 174 H -0.07 0.53 0.40 -0.55 8.50 8.81 1nkqA1 CYS 174 HA -0.13 0.23 1.06 -0.75 4.58 4.98 1nkqA1 CYS 174 HB2 -0.08 -0.01 -0.11 -0.04 2.97 2.73 1nkqA1 CYS 174 HB3 -0.09 -0.04 0.10 -0.04 2.97 2.90 1nkqA1 SER 175 H -0.11 0.78 0.39 -0.55 8.46 8.98 1nkqA1 SER 175 HA -0.06 0.13 0.99 -0.75 4.49 4.79 1nkqA1 SER 175 HB2 0.03 0.00 -0.51 -0.04 3.95 3.43 1nkqA1 SER 175 HB3 0.00 -0.04 -0.21 -0.04 3.93 3.64 1nkqA1 VAL 176 H -0.04 0.63 0.25 -0.55 8.24 8.53 1nkqA1 VAL 176 HA -0.03 0.28 1.21 -0.75 4.13 4.83 1nkqA1 VAL 176 HB -0.02 0.03 0.12 -0.04 2.12 2.21 1nkqA1 VAL 176 HG13 0.00 0.02 -0.06 -0.04 0.97 0.89 1nkqA1 VAL 176 HG23 -0.23 -0.00 -0.20 -0.04 0.95 0.47 1nkqA1 ASN 177 H 0.01 0.78 0.39 -0.55 8.53 9.16 1nkqA1 ASN 177 HA 0.01 0.01 0.44 -0.75 4.76 4.46 1nkqA1 ASN 177 HB2 0.01 0.14 -0.04 -0.04 2.88 2.95 1nkqA1 ASN 177 HB3 0.01 0.01 0.28 -0.04 2.79 3.04 1nkqA1 ASN 177 HD21 0.01 0.00 0.02 -0.04 7.03 7.03 1nkqA1 ASN 177 HD22 0.01 0.05 -0.02 -0.04 7.74 7.74 1nkqA1 GLY 178 H 0.01 0.08 -0.35 -0.55 8.43 7.63 1nkqA1 GLY 178 HA2 0.01 -0.02 0.22 -0.51 4.01 3.71 1nkqA1 GLY 178 HA3 0.00 0.13 0.50 -0.51 4.01 4.13 1nkqA1 GLN 179 H 0.00 0.54 -0.43 -0.55 8.47 8.04 1nkqA1 GLN 179 HA 0.01 0.13 0.96 -0.75 4.36 4.70 1nkqA1 GLN 179 HB2 0.00 0.05 0.11 -0.04 2.15 2.27 1nkqA1 GLN 179 HB3 0.00 0.05 0.01 -0.04 2.02 2.04 1nkqA1 GLN 179 HG2 0.00 -0.00 -0.11 -0.04 2.40 2.25 1nkqA1 GLN 179 HG3 0.00 0.11 -0.05 -0.04 2.39 2.41 1nkqA1 GLN 179 HE21 0.00 -0.04 0.01 -0.04 6.97 6.90 1nkqA1 GLN 179 HE22 0.00 0.00 0.00 -0.04 7.69 7.66 1nkqA1 LEU 180 H 0.01 0.14 0.15 -0.55 8.37 8.11 1nkqA1 LEU 180 HA -0.01 0.01 0.50 -0.75 4.35 4.10 1nkqA1 LEU 180 HB2 0.01 -0.02 0.07 -0.04 1.64 1.67 1nkqA1 LEU 180 HB3 0.00 -0.01 0.11 -0.04 1.64 1.70 1nkqA1 LEU 180 HG -0.01 0.05 -0.32 -0.04 1.64 1.32 1nkqA1 LEU 180 HD13 -0.02 0.02 -0.07 -0.04 0.93 0.83 1nkqA1 LEU 180 HD23 0.00 -0.01 -0.09 -0.04 0.89 0.75 1nkqA1 ARG 181 H -0.03 0.55 0.56 -0.55 8.46 8.98 1nkqA1 ARG 181 HA 0.01 0.17 1.07 -0.75 4.34 4.84 1nkqA1 ARG 181 HB2 0.00 -0.06 0.10 -0.04 1.90 1.90 1nkqA1 ARG 181 HB3 0.11 0.21 0.04 -0.04 1.80 2.11 1nkqA1 ARG 181 HG2 0.03 0.03 -0.05 -0.04 1.67 1.64 1nkqA1 ARG 181 HG3 -0.00 0.04 -0.11 -0.04 1.67 1.55 1nkqA1 ARG 181 HD2 0.20 -0.06 -0.05 -0.04 3.22 3.27 1nkqA1 ARG 181 HD3 0.17 0.03 -0.02 -0.04 3.22 3.35 1nkqA1 GLN 182 H -0.03 0.36 0.42 -0.55 8.47 8.67 1nkqA1 GLN 182 HA -0.02 0.34 1.06 -0.75 4.36 4.99 1nkqA1 GLN 182 HB2 -0.03 -0.22 0.08 -0.04 2.15 1.93 1nkqA1 GLN 182 HB3 -0.06 0.11 -0.02 -0.04 2.02 2.02 1nkqA1 GLN 182 HG2 0.03 0.21 -0.43 -0.04 2.40 2.16 1nkqA1 GLN 182 HG3 0.12 -0.11 -0.18 -0.04 2.39 2.18 1nkqA1 GLN 182 HE21 -0.04 -0.11 -0.01 -0.04 6.97 6.76 1nkqA1 GLN 182 HE22 -0.07 0.37 -0.22 -0.04 7.69 7.73 1nkqA1 ASP 183 H -0.04 0.28 0.06 -0.55 8.40 8.16 1nkqA1 ASP 183 HA -0.03 0.35 0.84 -0.75 4.63 5.03 1nkqA1 ASP 183 HB2 -0.02 0.06 -0.22 -0.04 2.71 2.49 1nkqA1 ASP 183 HB3 -0.01 -0.02 0.01 -0.04 2.70 2.65 1nkqA1 GLY 184 H -0.01 0.60 0.34 -0.55 8.43 8.81 1nkqA1 GLY 184 HA2 0.04 0.09 0.76 -0.51 4.01 4.39 1nkqA1 GLY 184 HA3 0.04 0.06 0.35 -0.51 4.01 3.96 1nkqA1 GLY 185 H 0.07 0.14 0.21 -0.55 8.43 8.31 1nkqA1 GLY 185 HA2 0.08 0.18 0.97 -0.51 4.01 4.73 1nkqA1 GLY 185 HA3 0.05 0.03 0.43 -0.51 4.01 4.00 1nkqA1 THR 186 H 0.10 0.76 0.27 -0.55 8.28 8.87 1nkqA1 THR 186 HA 0.06 0.11 0.41 -0.75 4.39 4.21 1nkqA1 THR 186 HB 0.06 0.03 0.23 -0.04 4.32 4.60 1nkqA1 THR 186 HG23 0.16 -0.01 -0.05 -0.04 1.22 1.27 1nkqA1 ASN 187 H 0.02 -0.07 -0.75 -0.55 8.53 7.18 1nkqA1 ASN 187 HA -0.03 0.13 0.51 -0.75 4.76 4.61 1nkqA1 ASN 187 HB2 -0.02 0.01 0.10 -0.04 2.88 2.93 1nkqA1 ASN 187 HB3 -0.01 -0.01 0.09 -0.04 2.79 2.82 1nkqA1 ASN 187 HD21 0.00 -0.04 -0.05 -0.04 7.03 6.90 1nkqA1 ASN 187 HD22 -0.01 0.01 -0.04 -0.04 7.74 7.66 1nkqA1 LEU 188 H -0.04 0.47 -0.28 -0.55 8.37 7.96 1nkqA1 LEU 188 HA -0.05 0.15 0.59 -0.75 4.35 4.28 1nkqA1 LEU 188 HB2 0.11 0.12 0.14 -0.04 1.64 1.97 1nkqA1 LEU 188 HB3 0.04 -0.04 0.16 -0.04 1.64 1.76 1nkqA1 LEU 188 HG 0.06 -0.07 0.07 -0.04 1.64 1.66 1nkqA1 LEU 188 HD13 0.09 0.01 0.08 -0.04 0.93 1.07 1nkqA1 LEU 188 HD23 0.01 0.00 -0.10 -0.04 0.89 0.76 1nkqA1 LEU 190 HA -0.15 -0.04 -0.01 -0.75 4.35 3.39 1nkqA1 LEU 190 HB2 -0.02 -0.00 0.01 -0.04 1.64 1.59 1nkqA1 LEU 190 HB3 -0.16 -0.03 -0.06 -0.04 1.64 1.35 1nkqA1 LEU 190 HG -0.06 -0.02 -0.22 -0.04 1.64 1.29 1nkqA1 LEU 190 HD13 0.01 0.02 -0.22 -0.04 0.93 0.70 1nkqA1 LEU 190 HD23 -0.06 -0.03 -0.11 -0.04 0.89 0.65 1nkqA1 HIS 191 H -0.02 0.31 0.15 -0.55 8.41 8.30 1nkqA1 HIS 191 HA -0.10 0.14 0.91 -0.75 4.63 4.82 1nkqA1 HIS 191 HB2 -0.11 0.03 0.14 -0.04 3.26 3.28 1nkqA1 HIS 191 HB3 -0.09 -0.06 -0.03 -0.04 3.20 2.97 1nkqA1 HIS 191 HD2 -0.11 -0.05 -0.06 -0.04 6.97 6.71 1nkqA1 HIS 191 HE1 -0.08 0.01 -0.01 -0.04 7.75 7.62 1nkqA1 PRO 192 HA -0.05 0.19 0.56 -0.51 4.44 4.62 1nkqA1 PRO 192 HB2 -0.03 -0.18 0.06 -0.04 2.28 2.09 1nkqA1 PRO 192 HB3 0.01 0.14 0.10 -0.04 2.02 2.23 1nkqA1 PRO 192 HG2 -0.50 -0.18 0.08 -0.04 2.03 1.39 1nkqA1 PRO 192 HG3 -0.12 0.09 0.07 -0.04 2.03 2.03 1nkqA1 PRO 192 HD2 -0.12 0.11 0.24 -0.04 3.68 3.87 1nkqA1 PRO 192 HD3 -0.12 0.32 0.06 -0.04 3.65 3.87 1nkqA1 LEU 193 H 0.02 0.19 0.19 -0.55 8.37 8.22 1nkqA1 LEU 193 HA 0.00 0.16 0.37 -0.75 4.35 4.13 1nkqA1 LEU 193 HB2 0.10 -0.11 0.15 -0.04 1.64 1.74 1nkqA1 LEU 193 HB3 0.07 0.03 -0.08 -0.04 1.64 1.63 1nkqA1 LEU 193 HG -0.00 0.04 -0.01 -0.04 1.64 1.63 1nkqA1 LEU 193 HD13 -0.01 0.04 0.07 -0.04 0.93 0.99 1nkqA1 LEU 193 HD23 0.06 -0.02 -0.09 -0.04 0.89 0.80 1nkqA1 HIS 194 H 0.25 0.05 -0.18 -0.55 8.41 7.99 1nkqA1 HIS 194 HA 0.03 0.11 0.38 -0.75 4.63 4.40 1nkqA1 HIS 194 HB2 0.03 0.15 -0.17 -0.04 3.26 3.24 1nkqA1 HIS 194 HB3 0.03 -0.02 -0.11 -0.04 3.20 3.06 1nkqA1 HIS 194 HD2 0.02 0.07 -0.16 -0.04 6.97 6.86 1nkqA1 HIS 194 HE1 0.00 0.04 0.03 -0.04 7.75 7.78 1nkqA1 LYS 195 H -0.51 0.20 -0.33 -0.55 8.42 7.22 1nkqA1 LYS 195 HA -0.06 0.06 0.49 -0.75 4.32 4.06 1nkqA1 LYS 195 HB2 -0.17 0.15 0.06 -0.04 1.87 1.87 1nkqA1 LYS 195 HB3 -0.03 0.04 -0.04 -0.04 1.79 1.72 1nkqA1 LYS 195 HG2 -0.09 0.01 -0.01 -0.04 1.46 1.32 1nkqA1 LYS 195 HG3 -0.59 -0.12 -0.02 -0.04 1.46 0.69 1nkqA1 LYS 195 HD2 -0.13 0.05 0.07 -0.04 1.69 1.64 1nkqA1 LYS 195 HD3 -0.03 0.04 0.00 -0.04 1.68 1.65 1nkqA1 LYS 195 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 1nkqA1 LYS 195 HE3 0.00 -0.07 0.01 -0.04 2.99 2.90 1nkqA1 ILE 196 H -0.04 0.52 -0.16 -0.55 8.25 8.01 1nkqA1 ILE 196 HA 0.10 0.06 0.28 -0.75 4.18 3.86 1nkqA1 ILE 196 HB 0.02 0.03 0.08 -0.04 1.89 1.97 1nkqA1 ILE 196 HG12 0.03 -0.01 -0.08 -0.04 1.49 1.40 1nkqA1 ILE 196 HG13 0.00 0.15 -0.27 -0.04 1.21 1.06 1nkqA1 ILE 196 HG23 0.09 -0.00 -0.23 -0.04 0.93 0.74 1nkqA1 ILE 196 HD13 -0.00 0.01 -0.05 -0.04 0.88 0.80 1nkqA1 LEU 197 H 0.02 0.45 -0.17 -0.55 8.37 8.12 1nkqA1 LEU 197 HA -0.02 0.03 0.26 -0.75 4.35 3.87 1nkqA1 LEU 197 HB2 0.04 0.04 0.03 -0.04 1.64 1.71 1nkqA1 LEU 197 HB3 0.01 -0.02 -0.11 -0.04 1.64 1.48 1nkqA1 LEU 197 HG 0.02 0.08 0.02 -0.04 1.64 1.71 1nkqA1 LEU 197 HD13 0.04 -0.03 -0.11 -0.04 0.93 0.79 1nkqA1 LEU 197 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 1nkqA1 GLN 198 H 0.03 0.38 -0.38 -0.55 8.47 7.95 1nkqA1 GLN 198 HA 0.01 -0.05 0.27 -0.75 4.36 3.83 1nkqA1 GLN 198 HB2 0.05 0.03 0.03 -0.04 2.15 2.22 1nkqA1 GLN 198 HB3 0.05 0.02 0.12 -0.04 2.02 2.17 1nkqA1 GLN 198 HG2 0.03 -0.02 -0.32 -0.04 2.40 2.05 1nkqA1 GLN 198 HG3 0.05 -0.22 -0.27 -0.04 2.39 1.91 1nkqA1 GLN 198 HE21 0.06 -0.08 -0.18 -0.04 6.97 6.73 1nkqA1 GLN 198 HE22 0.02 0.47 -0.17 -0.04 7.69 7.96 1nkqA1 HIS 199 H 0.11 0.66 -0.05 -0.55 8.41 8.58 1nkqA1 HIS 199 HA -0.04 -0.01 0.29 -0.75 4.63 4.12 1nkqA1 HIS 199 HB2 0.00 -0.01 0.09 -0.04 3.26 3.31 1nkqA1 HIS 199 HB3 -0.02 0.04 0.06 -0.04 3.20 3.24 1nkqA1 HIS 199 HD2 0.13 0.01 -0.15 -0.04 6.97 6.91 1nkqA1 HIS 199 HE1 0.02 -0.05 -0.01 -0.04 7.75 7.67 1nkqA1 ILE 200 H -0.10 0.60 -0.20 -0.55 8.25 8.01 1nkqA1 ILE 200 HA -0.50 -0.02 0.30 -0.75 4.18 3.20 1nkqA1 ILE 200 HB -0.16 0.07 0.06 -0.04 1.89 1.82 1nkqA1 ILE 200 HG12 -1.01 -0.06 -0.06 -0.04 1.49 0.32 1nkqA1 ILE 200 HG13 -0.33 0.09 -0.01 -0.04 1.21 0.91 1nkqA1 ILE 200 HG23 -0.22 0.01 -0.18 -0.04 0.93 0.49 1nkqA1 ILE 200 HD13 -0.07 -0.04 -0.18 -0.04 0.88 0.54 1nkqA1 SER 201 H -0.11 0.45 -0.22 -0.55 8.46 8.04 1nkqA1 SER 201 HA -0.09 0.17 0.22 -0.75 4.49 4.04 1nkqA1 SER 201 HB2 -0.04 -0.14 -0.35 -0.04 3.95 3.38 1nkqA1 SER 201 HB3 -0.04 0.15 0.05 -0.04 3.93 4.05 1nkqA1 THR 202 H -0.18 0.53 -0.64 -0.55 8.28 7.44 1nkqA1 THR 202 HA -0.08 -0.08 0.56 -0.75 4.39 4.04 1nkqA1 THR 202 HB -0.09 -0.11 0.08 -0.04 4.32 4.15 1nkqA1 THR 202 HG23 -0.06 0.01 -0.09 -0.04 1.22 1.04 1nkqA1 ILE 204 HA -0.07 -0.17 0.24 -0.75 4.18 3.43 1nkqA1 ILE 204 HB -0.15 0.01 0.07 -0.04 1.89 1.77 1nkqA1 ILE 204 HG12 -0.07 -0.05 0.04 -0.04 1.49 1.37 1nkqA1 ILE 204 HG13 -0.12 0.03 0.04 -0.04 1.21 1.12 1nkqA1 ILE 204 HG23 -0.06 0.01 -0.14 -0.04 0.93 0.69 1nkqA1 ILE 204 HD13 -0.08 -0.02 -0.04 -0.04 0.88 0.70 1nkqA1 SER 205 H -0.05 -0.04 0.07 -0.55 8.46 7.90 1nkqA1 SER 205 HA -0.04 0.17 0.59 -0.75 4.49 4.45 1nkqA1 SER 205 HB2 -0.01 -0.10 0.05 -0.04 3.95 3.85 1nkqA1 SER 205 HB3 0.01 0.02 0.04 -0.04 3.93 3.96 1nkqA1 LEU 206 H -0.02 0.59 0.42 -0.55 8.37 8.81 1nkqA1 LEU 206 HA -0.04 0.16 0.89 -0.75 4.35 4.60 1nkqA1 LEU 206 HB2 -0.04 -0.07 0.15 -0.04 1.64 1.63 1nkqA1 LEU 206 HB3 -0.05 -0.04 0.06 -0.04 1.64 1.57 1nkqA1 LEU 206 HG -0.06 0.13 -0.05 -0.04 1.64 1.62 1nkqA1 LEU 206 HD13 -0.05 -0.02 -0.03 -0.04 0.93 0.79 1nkqA1 LEU 206 HD23 -0.07 0.02 -0.16 -0.04 0.89 0.64 1nkqA1 GLU 207 H -0.06 0.22 0.15 -0.55 8.60 8.37 1nkqA1 GLU 207 HA -0.36 0.12 0.62 -0.75 4.29 3.92 1nkqA1 GLU 207 HB2 -0.15 0.09 -0.03 -0.04 2.09 1.96 1nkqA1 GLU 207 HB3 0.02 -0.00 -0.08 -0.04 1.99 1.88 1nkqA1 GLU 207 HG2 -0.01 -0.01 -0.14 -0.04 2.34 2.13 1nkqA1 GLU 207 HG3 -0.03 0.01 -0.06 -0.04 2.34 2.22 1nkqA1 PRO 208 HA -0.09 0.02 0.00 -0.51 4.44 3.86 1nkqA1 PRO 208 HB2 -0.08 0.01 -0.02 -0.04 2.28 2.14 1nkqA1 PRO 208 HB3 -0.07 0.10 -0.07 -0.04 2.02 1.94 1nkqA1 PRO 208 HG2 -0.17 0.02 -0.02 -0.04 2.03 1.82 1nkqA1 PRO 208 HG3 -0.19 0.04 -0.46 -0.04 2.03 1.37 1nkqA1 PRO 208 HD2 -0.54 0.11 0.04 -0.04 3.68 3.25 1nkqA1 PRO 208 HD3 -1.05 0.06 -0.16 -0.04 3.65 2.45 1nkqA1 GLY 209 H -0.02 0.72 0.22 -0.55 8.43 8.79 1nkqA1 GLY 209 HA2 0.04 -0.07 0.26 -0.51 4.01 3.73 1nkqA1 GLY 209 HA3 0.01 0.32 0.70 -0.51 4.01 4.52 1nkqA1 ASP 210 H -0.03 0.45 -0.05 -0.55 8.40 8.22 1nkqA1 ASP 210 HA 0.00 0.02 0.61 -0.75 4.63 4.51 1nkqA1 ASP 210 HB2 -0.03 -0.04 0.13 -0.04 2.71 2.72 1nkqA1 ASP 210 HB3 -0.02 0.05 -0.05 -0.04 2.70 2.64 1nkqA1 ILE 211 H 0.01 0.53 0.40 -0.55 8.25 8.65 1nkqA1 ILE 211 HA 0.03 0.31 0.98 -0.75 4.18 4.75 1nkqA1 ILE 211 HB 0.04 -0.00 0.19 -0.04 1.89 2.08 1nkqA1 ILE 211 HG12 0.17 -0.03 -0.14 -0.04 1.49 1.45 1nkqA1 ILE 211 HG13 0.09 0.14 -0.10 -0.04 1.21 1.30 1nkqA1 ILE 211 HG23 0.06 -0.02 -0.24 -0.04 0.93 0.69 1nkqA1 ILE 211 HD13 0.10 -0.01 -0.11 -0.04 0.88 0.81 1nkqA1 ILE 212 H -0.01 0.50 0.30 -0.55 8.25 8.50 1nkqA1 ILE 212 HA -0.02 0.36 1.18 -0.75 4.18 4.94 1nkqA1 ILE 212 HB -0.02 -0.12 0.13 -0.04 1.89 1.84 1nkqA1 ILE 212 HG12 -0.03 -0.01 -0.13 -0.04 1.49 1.29 1nkqA1 ILE 212 HG13 -0.03 0.07 -0.10 -0.04 1.21 1.10 1nkqA1 ILE 212 HG23 -0.01 0.00 -0.27 -0.04 0.93 0.62 1nkqA1 ILE 212 HD13 -0.02 -0.06 -0.46 -0.04 0.88 0.30 1nkqA1 LEU 213 H -0.04 0.64 0.32 -0.55 8.37 8.74 1nkqA1 LEU 213 HA -0.02 0.11 0.66 -0.75 4.35 4.35 1nkqA1 LEU 213 HB2 -0.06 -0.03 0.12 -0.04 1.64 1.63 1nkqA1 LEU 213 HB3 -0.00 -0.05 -0.05 -0.04 1.64 1.50 1nkqA1 LEU 213 HG 0.01 0.03 -0.18 -0.04 1.64 1.46 1nkqA1 LEU 213 HD13 0.06 0.02 -0.21 -0.04 0.93 0.76 1nkqA1 LEU 213 HD23 0.01 -0.00 -0.27 -0.04 0.89 0.59 1nkqA1 THR 214 H -0.01 0.44 0.25 -0.55 8.28 8.41 1nkqA1 THR 214 HA -0.02 0.22 1.02 -0.75 4.39 4.86 1nkqA1 THR 214 HB 0.00 0.01 0.19 -0.04 4.32 4.48 1nkqA1 THR 214 HG23 -0.02 0.02 -0.10 -0.04 1.22 1.07 1nkqA1 GLY 215 H 0.02 0.00 -0.17 -0.55 8.43 7.74 1nkqA1 GLY 215 HA2 0.05 0.06 0.28 -0.51 4.01 3.90 1nkqA1 GLY 215 HA3 0.18 0.23 0.73 -0.51 4.01 4.65 1nkqA1 THR 216 H 0.01 0.08 0.08 -0.55 8.28 7.90 1nkqA1 THR 216 HA -0.36 0.34 0.96 -0.75 4.39 4.57 1nkqA1 THR 216 HB -0.05 -0.06 -0.28 -0.04 4.32 3.90 1nkqA1 THR 216 HG23 -0.04 -0.00 -0.11 -0.04 1.22 1.02 1nkqA1 PRO 217 HA -0.33 0.09 0.50 -0.51 4.44 4.18 1nkqA1 PRO 217 HB2 -0.17 0.06 -0.07 -0.04 2.28 2.07 1nkqA1 PRO 217 HB3 -0.14 -0.00 0.05 -0.04 2.02 1.88 1nkqA1 PRO 217 HG2 -0.24 -0.02 0.00 -0.04 2.03 1.73 1nkqA1 PRO 217 HG3 -0.93 0.06 -0.09 -0.04 2.03 1.03 1nkqA1 PRO 217 HD2 -0.27 0.04 0.14 -0.04 3.68 3.55 1nkqA1 PRO 217 HD3 -0.55 0.27 0.21 -0.04 3.65 3.53 1nkqA1 ALA 218 H -0.05 0.11 0.11 -0.55 8.40 8.03 1nkqA1 ALA 218 HA -0.05 0.03 0.38 -0.75 4.34 3.94 1nkqA1 ALA 218 HB3 -0.05 0.00 0.14 -0.04 1.41 1.46 1nkqA1 GLY 219 H -0.05 0.03 0.21 -0.55 8.43 8.08 1nkqA1 GLY 219 HA2 -0.04 -0.01 0.35 -0.51 4.01 3.80 1nkqA1 GLY 219 HA3 -0.03 0.32 0.82 -0.51 4.01 4.61 1nkqA1 VAL 220 H -0.09 -0.06 0.08 -0.55 8.24 7.62 1nkqA1 VAL 220 HA -0.25 0.14 0.40 -0.75 4.13 3.67 1nkqA1 VAL 220 HB -0.15 -0.10 0.07 -0.04 2.12 1.90 1nkqA1 VAL 220 HG13 -0.30 0.07 -0.06 -0.04 0.97 0.64 1nkqA1 VAL 220 HG23 -0.08 0.01 0.03 -0.04 0.95 0.87 1nkqA1 GLY 221 H -1.09 0.22 0.27 -0.55 8.43 7.28 1nkqA1 GLY 221 HA2 -0.37 0.14 0.72 -0.51 4.01 3.98 1nkqA1 GLY 221 HA3 -0.17 0.06 0.34 -0.51 4.01 3.73 1nkqA1 GLU 222 H -0.10 0.13 0.18 -0.55 8.60 8.26 1nkqA1 GLU 222 HA 0.01 0.41 1.14 -0.75 4.29 5.09 1nkqA1 GLU 222 HB2 0.04 -0.04 -0.01 -0.04 2.09 2.04 1nkqA1 GLU 222 HB3 -0.00 -0.04 0.07 -0.04 1.99 1.98 1nkqA1 GLU 222 HG2 0.04 -0.02 -0.33 -0.04 2.34 1.99 1nkqA1 GLU 222 HG3 0.07 0.08 0.12 -0.04 2.34 2.58 1nkqA1 LEU 223 H 0.04 0.59 0.31 -0.55 8.37 8.76 1nkqA1 LEU 223 HA 0.05 0.11 0.84 -0.75 4.35 4.59 1nkqA1 LEU 223 HB2 -0.00 0.00 -0.03 -0.04 1.64 1.57 1nkqA1 LEU 223 HB3 0.02 0.01 -0.11 -0.04 1.64 1.52 1nkqA1 LEU 223 HG 0.16 -0.05 -0.36 -0.04 1.64 1.34 1nkqA1 LEU 223 HD13 -0.02 0.00 -0.23 -0.04 0.93 0.64 1nkqA1 LEU 223 HD23 0.03 0.03 -0.16 -0.04 0.89 0.75 1nkqA1 LYS 224 H 0.03 0.19 0.12 -0.55 8.42 8.21 1nkqA1 LYS 224 HA 0.03 0.23 0.88 -0.75 4.32 4.71 1nkqA1 LYS 224 HB2 0.02 -0.04 -0.01 -0.04 1.87 1.80 1nkqA1 LYS 224 HB3 0.03 0.10 0.05 -0.04 1.79 1.92 1nkqA1 LYS 224 HG2 0.02 0.08 -0.00 -0.04 1.46 1.53 1nkqA1 LYS 224 HG3 0.03 -0.08 -0.26 -0.04 1.46 1.11 1nkqA1 LYS 224 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.61 1nkqA1 LYS 224 HD3 0.02 0.03 0.00 -0.04 1.68 1.69 1nkqA1 LYS 224 HE2 0.02 0.02 -0.02 -0.04 2.99 2.98 1nkqA1 LYS 224 HE3 0.02 -0.03 -0.05 -0.04 2.99 2.89 1nkqA1 PRO 225 HA 0.05 0.00 0.07 -0.51 4.44 4.05 1nkqA1 PRO 225 HB2 0.04 0.01 0.03 -0.04 2.28 2.32 1nkqA1 PRO 225 HB3 0.06 -0.05 -0.07 -0.04 2.02 1.92 1nkqA1 PRO 225 HG2 0.05 0.03 -0.00 -0.04 2.03 2.07 1nkqA1 PRO 225 HG3 0.07 0.18 -0.20 -0.04 2.03 2.04 1nkqA1 PRO 225 HD2 0.03 0.08 0.17 -0.04 3.68 3.92 1nkqA1 PRO 225 HD3 0.04 0.18 0.15 -0.04 3.65 3.98 1nkqA1 GLY 226 H 0.04 0.72 0.27 -0.55 8.43 8.91 1nkqA1 GLY 226 HA2 0.03 0.00 0.43 -0.51 4.01 3.96 1nkqA1 GLY 226 HA3 0.02 0.11 0.71 -0.51 4.01 4.34 1nkqA1 ASP 227 H 0.03 0.37 -0.02 -0.55 8.40 8.23 1nkqA1 ASP 227 HA 0.02 0.09 0.65 -0.75 4.63 4.63 1nkqA1 ASP 227 HB2 0.03 0.06 0.15 -0.04 2.71 2.90 1nkqA1 ASP 227 HB3 0.02 -0.02 -0.01 -0.04 2.70 2.65 1nkqA1 ARG 228 H 0.02 0.11 0.28 -0.55 8.46 8.31 1nkqA1 ARG 228 HA 0.03 0.31 1.06 -0.75 4.34 4.99 1nkqA1 VAL 229 H 0.07 0.78 0.35 -0.55 8.24 8.89 1nkqA1 VAL 229 HA 0.01 0.22 1.13 -0.75 4.13 4.73 1nkqA1 VAL 229 HB 0.14 -0.02 0.09 -0.04 2.12 2.30 1nkqA1 VAL 229 HG13 -0.03 0.00 -0.21 -0.04 0.97 0.70 1nkqA1 VAL 229 HG23 -0.00 0.01 -0.22 -0.04 0.95 0.69 1nkqA1 HIS 230 H 0.06 0.78 0.37 -0.55 8.41 9.08 1nkqA1 HIS 230 HA 0.02 0.18 0.98 -0.75 4.63 5.05 1nkqA1 HIS 230 HB2 -0.01 -0.00 -0.08 -0.04 3.26 3.13 1nkqA1 HIS 230 HB3 -0.02 -0.04 0.08 -0.04 3.20 3.18 1nkqA1 HIS 230 HD2 -0.00 0.08 0.06 -0.04 6.97 7.05 1nkqA1 HIS 230 HE1 -0.00 -0.02 -0.13 -0.04 7.75 7.55 1nkqA1 CYS 231 H -0.05 0.29 0.23 -0.55 8.50 8.42 1nkqA1 CYS 231 HA -0.23 0.26 1.17 -0.75 4.58 5.02 1nkqA1 CYS 231 HB2 0.00 0.01 -0.09 -0.04 2.97 2.85 1nkqA1 CYS 231 HB3 -0.06 0.06 0.11 -0.04 2.97 3.03 1nkqA1 GLU 232 H -0.12 0.62 0.41 -0.55 8.60 8.96 1nkqA1 GLU 232 HA -0.04 0.14 0.62 -0.75 4.29 4.25 1nkqA1 GLU 232 HB2 -0.02 -0.00 0.09 -0.04 2.09 2.12 1nkqA1 GLU 232 HB3 -0.07 0.05 0.13 -0.04 1.99 2.06 1nkqA1 GLU 232 HG2 -0.24 -0.04 -0.24 -0.04 2.34 1.77 1nkqA1 GLU 232 HG3 -0.07 -0.04 -0.15 -0.04 2.34 2.04 1nkqA1 LEU 233 H 0.01 0.50 0.36 -0.55 8.37 8.69 1nkqA1 LEU 233 HA 0.01 0.33 1.09 -0.75 4.35 5.03 1nkqA1 LEU 233 HB2 -0.00 -0.03 -0.03 -0.04 1.64 1.53 1nkqA1 LEU 233 HB3 0.03 -0.08 0.10 -0.04 1.64 1.65 1nkqA1 LEU 233 HG -0.05 0.01 -0.05 -0.04 1.64 1.50 1nkqA1 LEU 233 HD13 -0.07 -0.02 -0.17 -0.04 0.93 0.63 1nkqA1 LEU 233 HD23 0.13 0.07 0.00 -0.04 0.89 1.06 1nkqA1 LEU 234 H 0.05 0.62 0.35 -0.55 8.37 8.85 1nkqA1 LEU 234 HA 0.04 0.30 0.97 -0.75 4.35 4.90 1nkqA1 LEU 234 HB2 0.02 -0.04 -0.04 -0.04 1.64 1.54 1nkqA1 LEU 234 HB3 0.01 -0.13 -0.28 -0.04 1.64 1.20 1nkqA1 LEU 234 HG 0.02 -0.01 -0.48 -0.04 1.64 1.13 1nkqA1 LEU 234 HD13 0.01 -0.03 -0.44 -0.04 0.93 0.42 1nkqA1 LEU 234 HD23 0.01 0.02 -0.25 -0.04 0.89 0.63 1nkqA1 GLN 235 H 0.01 0.81 0.28 -0.55 8.47 9.02 1nkqA1 GLN 235 HA -0.21 0.27 0.89 -0.75 4.36 4.55 1nkqA1 GLN 235 HB2 0.05 -0.02 -0.06 -0.04 2.15 2.09 1nkqA1 GLN 235 HB3 -0.01 0.03 0.13 -0.04 2.02 2.13 1nkqA1 GLN 235 HG2 -0.33 0.01 -0.12 -0.04 2.40 1.91 1nkqA1 GLN 235 HG3 -0.52 -0.02 -0.03 -0.04 2.39 1.77 1nkqA1 GLN 235 HE21 0.21 0.32 -0.09 -0.04 6.97 7.36 1nkqA1 GLN 235 HE22 0.09 -0.04 -0.04 -0.04 7.69 7.66 1nkqA1 ASN 236 H -0.24 0.77 0.28 -0.55 8.53 8.81 1nkqA1 ASN 236 HA -0.11 0.05 0.35 -0.75 4.76 4.29 1nkqA1 ASN 236 HB2 -0.17 -0.03 -0.08 -0.04 2.88 2.56 1nkqA1 ASN 236 HB3 -0.03 0.19 0.07 -0.04 2.79 2.98 1nkqA1 ASN 236 HD21 0.04 -0.03 0.04 -0.04 7.03 7.05 1nkqA1 ASN 236 HD22 0.04 0.03 0.07 -0.04 7.74 7.84 1nkqA1 ASN 237 H -0.05 0.08 -0.38 -0.55 8.53 7.64 1nkqA1 ASN 237 HA -0.01 -0.04 0.11 -0.75 4.76 4.07 1nkqA1 ASN 237 HB2 -0.01 0.28 -0.04 -0.04 2.88 3.07 1nkqA1 ASN 237 HB3 -0.00 -0.03 0.13 -0.04 2.79 2.84 1nkqA1 ASN 237 HD21 -0.01 -0.00 -0.13 -0.04 7.03 6.84 1nkqA1 ASN 237 HD22 -0.01 0.10 -0.27 -0.04 7.74 7.52 1nkqA1 ASP 238 H -0.01 0.26 -0.46 -0.55 8.40 7.64 1nkqA1 ASP 238 HA 0.02 0.15 0.88 -0.75 4.63 4.92 1nkqA1 ASP 238 HB2 0.02 0.14 0.09 -0.04 2.71 2.91 1nkqA1 ASP 238 HB3 0.02 0.02 -0.04 -0.04 2.70 2.67 1nkqA1 ASN 239 H 0.02 0.16 0.08 -0.55 8.53 8.25 1nkqA1 ASN 239 HA 0.03 0.11 0.54 -0.75 4.76 4.69 1nkqA1 ASN 239 HB2 0.03 -0.01 0.03 -0.04 2.88 2.90 1nkqA1 ASN 239 HB3 0.03 -0.00 0.12 -0.04 2.79 2.90 1nkqA1 ASN 239 HD21 0.04 0.07 -0.09 -0.04 7.03 7.01 1nkqA1 ASN 239 HD22 0.03 -0.04 -0.08 -0.04 7.74 7.61 1nkqA1 ILE 240 H 0.05 0.55 0.49 -0.55 8.25 8.79 1nkqA1 ILE 240 HA 0.05 0.19 0.95 -0.75 4.18 4.62 1nkqA1 ILE 240 HB 0.08 -0.02 0.08 -0.04 1.89 1.99 1nkqA1 ILE 240 HG12 0.09 0.09 -0.02 -0.04 1.49 1.60 1nkqA1 ILE 240 HG13 0.07 0.00 -0.15 -0.04 1.21 1.09 1nkqA1 ILE 240 HG23 0.08 0.02 -0.09 -0.04 0.93 0.89 1nkqA1 ILE 240 HD13 0.20 -0.02 -0.17 -0.04 0.88 0.85 1nkqA1 VAL 241 H 0.04 0.26 0.27 -0.55 8.24 8.26 1nkqA1 VAL 241 HA 0.03 0.16 0.61 -0.75 4.13 4.18 1nkqA1 VAL 241 HB 0.02 0.17 0.05 -0.04 2.12 2.31 1nkqA1 VAL 241 HG13 0.02 -0.07 0.01 -0.04 0.97 0.89 1nkqA1 VAL 241 HG23 0.03 -0.01 -0.06 -0.04 0.95 0.87 1nkqA1 ASP 242 H 0.04 0.30 0.10 -0.55 8.40 8.30 1nkqA1 ASP 242 HA 0.04 0.33 0.77 -0.75 4.63 5.01 1nkqA1 ASP 242 HB2 0.08 -0.00 -0.14 -0.04 2.71 2.61 1nkqA1 ASP 242 HB3 0.06 -0.01 0.01 -0.04 2.70 2.73 1nkqA1 ASN 244 HA 0.08 0.12 0.52 -0.75 4.76 4.73 1nkqA1 ASN 244 HB2 -0.08 -0.07 0.08 -0.04 2.88 2.76 1nkqA1 ASN 244 HB3 -0.02 0.00 0.01 -0.04 2.79 2.73 1nkqA1 ASN 244 HD21 0.01 -0.02 -0.13 -0.04 7.03 6.86 1nkqA1 ASN 244 HD22 -0.01 0.02 -0.20 -0.04 7.74 7.52 1nkqA1 PHE 245 H 0.14 0.57 0.38 -0.55 8.34 8.89 1nkqA1 PHE 245 HA -0.01 0.14 0.90 -0.75 4.62 4.90 1nkqA1 PHE 245 HB2 -0.01 -0.09 -0.01 -0.04 3.15 3.00 1nkqA1 PHE 245 HB3 -0.02 0.04 0.00 -0.04 3.06 3.04 1nkqA1 PHE 245 HD2 -0.01 -0.00 -0.15 -0.04 7.28 7.08 1nkqA1 PHE 245 HE2 0.02 -0.01 -0.43 -0.04 7.38 6.93 1nkqA1 PHE 245 HZ 0.07 0.06 -0.10 -0.04 7.32 7.30 1nkqA1 GLU 246 H 0.12 0.23 0.24 -0.55 8.60 8.64 1nkqA1 GLU 246 HA 0.05 0.26 1.05 -0.75 4.29 4.90 1nkqA1 GLU 246 HB2 0.01 -0.03 0.11 -0.04 2.09 2.14 1nkqA1 GLU 246 HB3 0.02 0.06 0.00 -0.04 1.99 2.03 1nkqA1 GLU 246 HG2 0.01 0.05 -0.01 -0.04 2.34 2.34 1nkqA1 GLU 246 HG3 0.00 -0.06 -0.21 -0.04 2.34 2.04 1nkqA1 CYS 247 H 0.03 0.49 0.28 -0.55 8.50 8.75 1nkqA1 CYS 247 HA 0.02 0.27 1.00 -0.75 4.58 5.11 1nkqA1 CYS 247 HB2 0.03 -0.18 0.20 -0.04 2.97 2.98 1nkqA1 CYS 247 HB3 0.04 0.04 -0.17 -0.04 2.97 2.84 1nkqA1 GLU 248 H 0.06 0.83 0.38 -0.55 8.60 9.33 1nkqA1 GLU 248 HA 0.09 0.05 0.86 -0.75 4.29 4.52 1nkqA1 GLU 248 HB2 0.12 0.07 -0.12 -0.04 2.09 2.12 1nkqA1 GLU 248 HB3 0.23 0.05 0.08 -0.04 1.99 2.30 1nkqA1 GLU 248 HG2 0.08 -0.02 0.04 -0.04 2.34 2.40 1nkqA1 GLU 248 HG3 0.04 0.00 -0.50 -0.04 2.34 1.85 1nkqA1 ASN 249 H 0.13 0.12 0.16 -0.55 8.53 8.39 1nkqA1 ASN 249 HA 0.10 0.21 0.69 -0.75 4.76 5.01 1nkqA1 ASN 249 HB2 0.07 -0.03 0.10 -0.04 2.88 2.98 1nkqA1 ASN 249 HB3 0.05 0.10 0.02 -0.04 2.79 2.91 1nkqA1 ASN 249 HD21 0.04 0.01 0.02 -0.04 7.03 7.07 1nkqA1 ASN 249 HD22 0.06 -0.01 0.08 -0.04 7.74 7.83 1nkqA1 ARG 250 H 0.08 0.53 0.07 -0.55 8.46 8.59 1nkqA1 ARG 250 HA -0.17 0.11 0.30 -0.75 4.34 3.82 1nkqA1 ARG 250 HB2 0.05 0.02 -0.56 -0.04 1.90 1.37 1nkqA1 ARG 250 HB3 0.03 -0.13 -0.02 -0.04 1.80 1.64 1nkqA1 ARG 250 HG2 -0.13 0.06 -0.21 -0.04 1.67 1.35 1nkqA1 ARG 250 HG3 -0.04 0.08 -0.14 -0.04 1.67 1.53 1nkqA1 ARG 250 HD2 -0.01 0.02 -0.09 -0.04 3.22 3.10 1nkqA1 ARG 250 HD3 0.08 -0.09 -0.12 -0.04 3.22 3.06 1nkqA1 PRO 251 HA -0.06 0.13 0.70 -0.51 4.44 4.71 1nkqA1 PRO 251 HB2 -0.10 -0.04 0.16 -0.04 2.28 2.26 1nkqA1 PRO 251 HB3 -0.10 0.03 0.05 -0.04 2.02 1.96 1nkqA1 PRO 251 HG2 -0.31 0.06 0.01 -0.04 2.03 1.74 1nkqA1 PRO 251 HG3 -0.40 0.03 -0.00 -0.04 2.03 1.61 1nkqA1 PRO 251 HD2 -0.80 0.05 0.07 -0.04 3.68 2.96 1nkqA1 PRO 251 HD3 -0.71 0.28 0.19 -0.04 3.65 3.37 1nkqA1 GLY 252 H -0.01 0.40 0.05 -0.55 8.43 8.32 1nkqA1 GLY 252 HA2 -0.01 0.15 0.57 -0.51 4.01 4.20 1nkqA1 GLY 252 HA3 0.01 -0.00 0.31 -0.51 4.01 3.82 1nkqA1 PRO 253 HA 0.02 0.16 0.62 -0.51 4.44 4.72 1nkqA1 PRO 253 HB2 0.02 0.01 0.05 -0.04 2.28 2.33 1nkqA1 PRO 253 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 1nkqA1 PRO 253 HG2 0.06 0.01 0.04 -0.04 2.03 2.10 1nkqA1 PRO 253 HG3 0.03 0.04 0.07 -0.04 2.03 2.12 1nkqA1 PRO 253 HD2 0.03 0.12 0.24 -0.04 3.68 4.03 1nkqA1 PRO 253 HD3 0.02 0.14 0.15 -0.04 3.65 3.92 1nkqA1 TYR 254 H 0.17 0.01 -0.23 -0.55 8.29 7.70 1nkqA1 TYR 254 HA 0.05 0.05 0.37 -0.75 4.56 4.28 1nkqA1 TYR 254 HB2 0.07 0.00 0.05 -0.04 3.06 3.14 1nkqA1 TYR 254 HB3 0.07 -0.03 -0.02 -0.04 2.98 2.96 1nkqA1 TYR 254 HD2 0.08 -0.04 -0.12 -0.04 7.15 7.03 1nkqA1 TYR 254 HE2 0.13 0.01 -0.11 -0.04 6.85 6.84 1nkqA1 GLU 255 H -0.94 0.19 0.11 -0.55 8.60 7.41 1nkqA1 GLU 255 HA -0.21 0.09 0.51 -0.75 4.29 3.93 1nkqA1 GLU 255 HB2 -0.10 0.12 -0.05 -0.04 2.09 2.02 1nkqA1 GLU 255 HB3 -0.17 -0.01 -0.04 -0.04 1.99 1.73 1nkqA1 GLU 255 HG2 -0.14 0.00 -0.68 -0.04 2.34 1.48 1nkqA1 GLU 255 HG3 -0.07 -0.05 -0.18 -0.04 2.34 2.00 1nkqA1 PHE 256 H 0.00 0.68 0.14 -0.55 8.34 8.61 1nkqA1 PHE 256 HA -0.18 0.15 0.84 -0.75 4.62 4.67 1nkqA1 PHE 256 HB2 0.15 -0.04 -0.07 -0.04 3.15 3.15 1nkqA1 PHE 256 HB3 0.01 0.03 -0.20 -0.04 3.06 2.86 1nkqA1 PHE 256 HD2 0.06 0.12 -0.14 -0.04 7.28 7.29 1nkqA1 PHE 256 HE2 0.02 -0.01 -0.12 -0.04 7.38 7.23 1nkqA1 PHE 256 HZ -0.00 0.02 -0.12 -0.04 7.32 7.18 1nkqA1 ARG 257 H -0.73 0.39 0.16 -0.55 8.46 7.72 1nkqA1 ARG 257 HA -0.32 0.06 0.64 -0.75 4.34 3.97 1nkqA1 ARG 257 HB2 -0.24 0.02 0.02 -0.04 1.90 1.66 1nkqA1 ARG 257 HB3 -0.20 0.02 -0.01 -0.04 1.80 1.56 1nkqA1 ARG 257 HG2 -0.14 0.04 -0.32 -0.04 1.67 1.21 1nkqA1 ARG 257 HG3 -0.11 -0.03 -0.06 -0.04 1.67 1.43 1nkqA1 ARG 257 HD2 -0.10 -0.05 0.06 -0.04 3.22 3.08 1nkqA1 ARG 257 HD3 -0.11 0.07 0.24 -0.04 3.22 3.37 1nkqA1 GLU 258 H -0.31 0.09 0.00 -0.55 8.60 7.83 1nkqA1 GLU 258 HA -0.41 0.12 0.24 -0.75 4.29 3.47 1nkqA1 GLU 258 HB2 -0.02 0.01 0.07 -0.04 2.09 2.11 1nkqA1 GLU 258 HB3 -0.07 0.01 0.07 -0.04 1.99 1.96 1nkqA1 GLU 258 HG2 -0.00 0.01 0.03 -0.04 2.34 2.33 1nkqA1 GLU 258 HG3 0.01 0.04 0.06 -0.04 2.34 2.40